4-Hydroxybenzonitrile - ≥98% , CAS No.767-00-0

CAS: 767-00-0 Cat. No.: H115122 분자식: C₇H₅NO 분자량: 119.12 Beilstein Registry Number: 386130 EC 번호: 212-175-2

GRADE & PURITY ≥98%

Synonyms

F0001-1958 | Q27117923 | 4-Cyanophenol | 4-cyano-phenol | 4-hydroxybezonitrile | AKOS000118747 | EINECS 212-175-2 | 4-hydroxycyanobenzene | p-Hydroxybenzonitrile | p-hydroxy-benzonitrile | p-hydroxybenzo-nitrile | BCP27582 | Z104473840 | CYANOPHENOL, P- |

Storage

Room temperature

Shipped In

Normal

개요

Application

4-Hydroxybenzonitrile is used as an intermediate in organic synthesis. It is also used in cosmetic as an antiseptic and disinfectant. It is involved as a raw material for the preparation of bomoxynil and ioxynil.

4-Cyanophenol is a precursor for the synthesis of a vasodilator, Levcromakalim. Bromination of 4-cyanophenol results in bromoxynil, a commercial herbicide. It can also be used as a component of deep eutectic solvent (DES) mixture.

Specifications

동의어

F0001-1958 | Q27117923 | 4-Cyanophenol | 4-cyano-phenol | 4-hydroxybezonitrile | AKOS000118747 | EINECS 212-175-2 | 4-hydroxycyanobenzene | p-Hydroxybenzonitrile | p-hydroxy-benzonitrile | p-hydroxybenzo-nitrile | BCP27582 | Z104473840 | CYANOPHENOL, P- |

사양 및 순도

≥98%

보관 조건

Room temperature

배송

Normal

순수함

≥98%

이름과 식별자

• Pubchem Sid: 488181772
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488181772
• 정식 스마일: C1=CC(=CC=C1C#N)O
• IUPAC Name: 4-hydroxybenzonitrile
• InChIKey: CVNOWLNNPYYEOH-UHFFFAOYSA-N
• INCHI: 1S/C7H5NO/c8-5-6-1-3-7(9)4-2-6/h1-4,9H
• 이성체 SMILES: C1=CC(=CC=C1C#N)O
• WGK 독일: 3
• RTECS: DI4375000
• 분자량: 119.12
• Beilstein: 386130
• Reaxy-Rn: 386130
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=386130&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 분류 Benzene and substituted derivatives
      • Subclass Benzonitriles

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: Benzene and substituted derivatives
• Subclass: Benzonitriles
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzonitriles
• Alternative Parents: 1-hydroxy-2-unsubstituted benzenoids Nitriles Organopnictogen compounds Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzonitrile - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Nitrile - Carbonitrile - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic homomonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as benzonitriles. These are organic compounds containing a benzene bearing a nitrile substituent.
• External Descriptors: phenols

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

관련 대상(인간)

CA2 Tclin Carbonic anhydrase 2 (2 Activities)

Discover Target: CA2

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

CA2 Tclin Carbonic anhydrase II (17698 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CA3 Tclin Carbonic anhydrase III (753 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CA6 Tclin Carbonic anhydrase VI (993 Activities)

Discover Target: CA6

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CA1 Tclin Carbonic anhydrase I (13240 Activities)

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CA5B Tclin Carbonic anhydrase VB (957 Activities)

Discover Target: CA5B

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CA5A Tclin Carbonic anhydrase VA (1168 Activities)

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CA14 Tclin Carbonic anhydrase XIV (1305 Activities)

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CA12 Tclin Carbonic anhydrase XII (6231 Activities)

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CA9 Tclin Carbonic anhydrase IX (8255 Activities)

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MIA PaCa-2 (5949 Activities)

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관련 대상(비인간)

PLA2G1B Phospholipase A2 group 1B (227 Activities)

Discover Target: PLA2G1B

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Ca7 Carbonic anhydrase VII (3 Activities)

Discover Target: Ca7

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Ca13 Carbonic anhydrase XIII (322 Activities)

Discover Target: Ca13

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CA4 Carbonic anhydrase IV (1713 Activities)

Discover Target: CA4

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

L1210 (27553 Activities)

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작용 메커니즘

화학 및 물리적 특성

• 용해성: Soluble in ether, alcohol
• 끓는점(°C): 145°C
• 녹는점(°C): 110°C-113°C
• 분자량: 119.120 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 119.037 Da
• Monoisotopic Mass: 119.037 Da
• Topological Polar Surface Area: 44.000 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 127.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

참고 문헌

1. Lei Yuan, Leihao Zhang, Guilin Li, Shaojuan Zeng, Qizhou Xue, Chongyang Jiang, Xiangping Zhang.  (2023)  Phenoxy-Nitrile Bifunctional Ionic Liquid for Efficient Electroreduction of CO2 to Oxalate.  INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH,      [PMID:] [10.1021/acs.iecr.3c02876]

2. Biao Yang, Xinbo Yang, Yuchuan Li, Siping Pang.  (2023)  The Design, Synthesis and Application of Nitrogen Heteropolycyclic Compounds with UV Resistance Properties.  INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES,  24  (9): (7882).  [PMID:37175588] [10.3390/ijms24097882]

3. Shuai Zhang, Qiusha Li, Jiajia Ye, Hongyi Sun, Xiaobo Liu.  (2022)  Probing the copolymerization of alkynyl and cyano groups using monocyclic benzoxazine as model compound.  POLYMER,      [PMID:] [10.1016/j.polymer.2022.124932]

4. Bingbing Leng, Jiayu Yang, Chunhui Zhu, Zhipeng Wang, Chengying Shi, Yang Liu, Hongyan Zhang, Wenge Xu, Baijun Liu.  (2021)  Synthesis of a Cyclophosphazene Derivative Containing Multiple Cyano Groups for Electron-Beam Irradiated Flame-Retardant Materials.  Polymers,  13  (20): (3460).  [PMID:34685219] [10.3390/polym13203460]

5. Chun-rong Zhu, Jia-ping Xie, Hong-rong Mou, Zhen-jie Huang, Qian Tang, Cheng-bin Gong, Xiang-kai Fu.  (2019)  Dual-colored 4,4′,4′′,4′′′-(cyclobutane-1,2,3,4-tetrayl)-tetrabenzoate electrochromic materials with large optical contrast and coloration efficiency.  NEW JOURNAL OF CHEMISTRY,  43  (34): (13654-13661).  [PMID:] [10.1039/C9NJ03352A]

6. Jianqiang Zhao, Yuyun Liu, Yanlei Yu.  (2014)  Dual-responsive inverse opal films based on a crosslinked liquid crystal polymer containing azobenzene.  Journal of Materials Chemistry C,  2  (48): (10262-10267).  [PMID:] [10.1039/C4TC01825G]

7. Jie Chen, Huiyao Huang, Wangquan Gong, Yi Chen, Rong Dong, Limei Ren, Ting Qiu.  (2024)  Fine-Tuning Electron–Donor Capability in the Basic Anion of Poly(ionic liquid) Frameworks for Revolutionizing Catalytic Synthesis of Ethyl Methyl Carbonate with Both Ultrahigh Catalytic Activity and Selectivity.  LANGMUIR,      [PMID:38623907] [10.1021/acs.langmuir.4c00650]

8. Li Zhigang, Liu Xuzhuo, Wang Chunlong, Song Hanbing, Zhang Jie.  (2024)  Synthesis of novel photothermal nanomaterial ZnSe-PAM@1 and its treatment of knee osteoarthritis cells.  CHEMICAL PAPERS,  78  (14): (7943-7950).  [PMID:] [10.1007/s11696-024-03646-5]

9. Ge-liang Xie, Yang Cao, Sheng-ren Li, Qian-qian Lu, Wei Chen, Shuai Gao, Wei Qiu, Chao He, Zhen Fang, Lujiang Xu.  (2025)  BDE-Driven Sustainable Synthesis of Lignin-Derived Hydroxybenzonitriles via Tandem Green Cyanation and Gas-Phase Hydrodeoxygenation.  ACS Sustainable Chemistry & Engineering,      [PMID:] [10.1021/acssuschemeng.5c04554]

10. Junqin Liu, Pingxiao Wu, ShanShan Yang, Saeed Rehman, Zubair Ahmed, Nengwu Zhu, Zhi Dang, Zehua Liu.  (2019)  A photo-switch for peroxydisulfate non-radical/radical activation over layered CuFe oxide: Rational degradation pathway choice for pollutants.  APPLIED CATALYSIS B-ENVIRONMENTAL,      [PMID:] [10.1016/j.apcatb.2019.118232]

11. Ganchang Lei, Jiayin Wang, Xinhui Liu, Shiping Wang, Lijuan Shen, Shijing Liang, Yingying Zhan, Lilong Jiang.  (2025)  Atom-Economical Insertion of Hydrogen and Sulfur into Carbon-Nitrogen Triple Bonds Using H2S via Synergistic C-N Sites.  EES Catalysis,      [PMID:] [10.1039/D5EY00110B]

12. Huanxin Ma, Yalan Chen, Yue Wang, Chunhua Feng, Zhi Dang, Shishu Zhu, Ke Sun.  (2025)  Synergistic Photochemistry of Dissolved Black Carbon Mediated by Iron: A Critical Pathway for Enhancing Hydroxyl Radical Generation.  ENVIRONMENTAL SCIENCE & TECHNOLOGY,      [PMID:41195526] [10.1021/acs.est.5c10858]

13. Dachuan Zhang, Ni Yang, Yang Zhou, Haomin Yu, Jingning Cao, Minghao Wang, Si Wu.  (2025)  Visible-light-responsive gels with long-lasting functions via combining metallopolymers and coordination solvents with reduced volatilization.  Polymer Chemistry,      [PMID:] [10.1039/D5PY01126D]

14. Han Qu, Guofei Li, Zhiwen Cheng, Wanji Zhou, Chao Zhang.  (2026)  Highly efficient lithium separation from sodium-rich mother liquor enabled by novel phenylazophenol derivatives.  Journal of Water Process Engineering,      [PMID:] [10.1016/j.jwpe.2026.110119]

자주 묻는 질문

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 767-00-0, the molecular formula is C7H5NO, and the molecular weight is 119.12 g/mol. InChIKey CVNOWLNNPYYEOH-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.