Monobenzyl Phthalate - ≥98% , CAS No.2528-16-7

CAS: 2528-16-7 Cat. No.: M132865 Summenformel: C₁₅H₁₂O₄ Molekulargewicht: 256.26 Beilstein Registry Number: 9(4)3217 EG-Nummer: 219-771-1

GRADE & PURITY ≥98%

Synonyms

HY-W011848 | UNII-27NM8BNV1K | 2-phenylmethoxycarbonylbenzoic acid | HMS2300N14 | Phthalic acid, benzyl ester | CBDivE_003018 | 1,2-Benzenedicarboxylic Acid 1-(Phenylmethyl) Ester | mono-Benzyl phthalate, analytical standard | 1, mono(phenylmethyl) ester

Storage

Store at 2-8°C

Shipped In

Wet ice

Übersicht

Refer to the product′s Certificate of Analysis for more information on a suitable instrument technique. Contact Technical Service for further support.

Specifications

Synonyme

HY-W011848 | UNII-27NM8BNV1K | 2-phenylmethoxycarbonylbenzoic acid | HMS2300N14 | Phthalic acid, benzyl ester | CBDivE_003018 | 1,2-Benzenedicarboxylic Acid 1-(Phenylmethyl) Ester | mono-Benzyl phthalate, analytical standard | 1, mono(phenylmethyl) ester

Spezifikationen & Reinheit

≥98%

Storage

Store at 2-8°C

Verschickt in

Wet ice

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Reinheit

≥98%

Namen und Kennungen

• Pubchem Sid: 504753479
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504753479
• Kanonisches Lächeln: C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2C(=O)O
• IUPAC Name: 2-phenylmethoxycarbonylbenzoic acid
• InChIKey: XIKIUQUXDNHBFR-UHFFFAOYSA-N
• INCHI: 1S/C15H12O4/c16-14(17)12-8-4-5-9-13(12)15(18)19-10-11-6-2-1-3-7-11/h1-9H,10H2,(H,16,17)
• Isomere SMILES: C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2C(=O)O
• RTECS: CZ4322500
• Molekulargewicht: 256.26
• Beilstein: 9(4)3217
• Reaxy-Rn: 1884373
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1884373&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acid esters
• Alternative Parents: Benzyloxycarbonyls Benzoic acids Benzoyl derivatives Dicarboxylic acids and derivatives Carboxylic acid esters Carboxylic acids Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzyloxycarbonyl - Benzoate ester - Benzoic acid - Benzoyl - Dicarboxylic acid or derivatives - Carboxylic acid ester - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
• 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

Zugehörige Ziele (menschlich)

ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

Discover Target: ALDH1A1

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

Zugehörige Ziele (nicht menschlich)

Plasmodium falciparum (966862 Activities)

Explore this target

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

NS1 Nonstructural protein 1 (33327 Activities)

Discover Target: NS1

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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: Soluble in Methanol
• Schmelzpunkt (°C): 106 °C
• Molekulargewicht: 256.250 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 256.074 Da
• Monoisotopic Mass: 256.074 Da
• Topological Polar Surface Area: 63.600 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 320.000
• 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

Referenzen

1. Yue Leng, Li Ren, Shu Niu, Tiehua Zhang, Jie Zhang.  (2021)  In vitro and in silico investigations of endocrine disruption induced by metabolites of plasticizers through glucocorticoid receptor.  FOOD AND CHEMICAL TOXICOLOGY,      [PMID:34273429] [10.1016/j.fct.2021.112413]

2. Canrong Chen, Yajing Zhang, Jinni Zhang, Wen Xie, Hang Su, Yanhui Zhong, Zian Lin, Zongwei Cai.  (2026)  Chronic Exposure to Environmentally Relevant Doses of Butyl Benzyl Phthalate Promotes Development of Breast Tumor Via the Tricarboxylic Acid Cycle and Fatty Acid β -oxidation.  JOURNAL OF HAZARDOUS MATERIALS,      [PMID:41529634] [10.1016/j.jhazmat.2026.141089]

3. Wenbing Sun, Biao Liu, Zhongtao Wang, Faming Feng, Kaiwen Lin.  (2026)  Integrated network toxicology and experimental validation identify candidate targets in phthalate-related metabolic-associated fatty liver disease.  FOOD AND CHEMICAL TOXICOLOGY,      [PMID:] [10.1016/j.fct.2026.116326]