3,4-Dihydroxybenzonitrile - ≥98% , CAS No.17345-61-8

CAS: 17345-61-8 Cat. No.: D154618 분자식: C₇H₅NO₂ 분자량: 135.12 Beilstein Registry Number: 10(4)1489 EC 번호: 241-367-9

등급 & 순도 ≥98%

Synonyms

AKOS000304429 | Protocatechunitrile | 3,4-Dihydroxybenzonitrile, 97% | AC-5998 | 3,4 Dihydroxy benzonitrile | 4-Cyanopyrocatechol | 3,4-dihydroxy-benzonitrile | SCHEMBL217250 | EINECS 241-367-9 | 4-Cyanocatechol | A21164 | Protocatechuonitrile | MFCD00016

Storage

Room temperature

Shipped In

Normal

개요

3,4-Dihydroxybenzonitrile can be prepared from 4-hydroxy-3-methoxybenzonitrile. It can also be synthesized by reacting 3,4-dimethoxybenzonitrile, lithium diisopropylamide (LDA) and 1,3-dimethyl-2-imidazolidinone (DMEU).

사양

동의어

AKOS000304429 | Protocatechunitrile | 3,4-Dihydroxybenzonitrile, 97% | AC-5998 | 3,4 Dihydroxy benzonitrile | 4-Cyanopyrocatechol | 3,4-dihydroxy-benzonitrile | SCHEMBL217250 | EINECS 241-367-9 | 4-Cyanocatechol | A21164 | Protocatechuonitrile | MFCD00016

사양 및 순도

≥98%

보관 조건

Room temperature

배송

Normal

순수함

≥98%

이름과 식별자

Pubchem Sid

504755859

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504755859

정식 스마일

C1=CC(=C(C=C1C#N)O)O

IUPAC Name

3,4-dihydroxybenzonitrile

InChIKey

NUWHYWYSMAPBHK-UHFFFAOYSA-N

INCHI

1S/C7H5NO2/c8-4-5-1-2-6(9)7(10)3-5/h1-3,9-10H

이성체 SMILES

C1=CC(=C(C=C1C#N)O)O

WGK 독일

3

대체 CAS

17345-61-8

MeSH 용어

3,4-dihydroxybenzonitrile

분자량

135.12

Beilstein

10(4)1489

Reaxy-Rn

2082204

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2082204&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 분류 Phenols
      • Subclass Benzenediols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: Phenols
• Subclass: Benzenediols
• Intermediate Tree Nodes: Not available
• Direct Parent: Catechols
• Alternative Parents: Benzonitriles 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Nitriles Organopnictogen compounds Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Catechol - Benzonitrile - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Monocyclic benzene moiety - 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 catechols. These are compounds containing a 1,2-benzenediol moiety.
• External Descriptors: Not available

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

화학 및 물리적 특성

• 용해성: Soluble in Methanol
• 녹는점(°C): 153-156°C
• 분자량: 135.120 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 135.032 Da
• Monoisotopic Mass: 135.032 Da
• Topological Polar Surface Area: 64.300 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 160.000
• 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

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 17345-61-8, the molecular formula is C7H5NO2, and the molecular weight is 135.12 g/mol. InChIKey NUWHYWYSMAPBHK-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.