Monobenzyl Phthalate - analytical standard , CAS No.2528-16-7

CAS: 2528-16-7 Cat. No.: M133761 Molecular Weight: 256.26 Beilstein Registry Number: 9(4)3217 EC Number: 219-771-1

GRADE & PURITY Analytical standard

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

Specifications

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

Specifications & Purity

analytical standard

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Analytical standard

Names and Identifiers

• Canonical Smiles: 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)
• Isomeric SMILES: C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2C(=O)O
• RTECS: CZ4322500
• Molecular Weight: 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
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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
• Description: 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

Associated Targets(Human)

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

Associated Targets(non-human)

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

Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 106 °C
• Molecular Weight: 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

References

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]