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Monobenzyl phthalate

Monobenzyl phthalate structure

CAS No:
2528-16-7
Formula:
C15H12O4
Chemical Name:
Monobenzyl phthalate
Synonyms:
1,2-Benzenedicarboxylic acid,1-(phenylmethyl) ester;Phthalic acid,benzyl ester;1,2-Benzenedicarboxylic acid,mono(phenylmethyl) ester;Monobenzyl phthalate;2-[(Benzyloxy)carbonyl]benzoic acid;Benzyl hydrogen phthalate;NSC 402008;2-Phenylmethoxycarbonylbenzoic acid
Categories:
Analytical Chemistry > Standard

Description

White Solid

Monobenzyl phthalate is a phthalic acid monoester resulting from the formal condensation of one of the carboxy groups of phthalic acid with the hydroxy group of benzyl alcohol. It is a major metabolite of the plasticiser butyl benzyl phthalate (BBP). It has a role as a xenoestrogen and a xenobiotic metabolite. It derives from a benzyl alcohol.

Monobenzyl phthalate Basic Attributes

Molecular Weight：

256.25

Exact Mass：

256.25

EC Number：

219-771-1

UNII：

27NM8BNV1K

NSC Number：

402008

DSSTox ID：

DTXSID9043938

HScode：

29173410

Characteristics

PSA：

63.6

XLogP3：

2.90

Density：

1.3±0.1 g/cm3

Melting Point：

104-105.5 °C @ Solvent: Ethyl acetate, Ligroine

Boiling Point：

441.1±28.0 °C at 760 mmHg

Flash Point：

167.8±17.5 °C

Refractive Index：

1.609

Storage Conditions：

Refrigerator

Safety Information

Transport codes：

NONH for all modes of transport

wgk germany：

hazard class code：

safety instructions：

RTECS Number：

CZ4325000

Marks：

Precautionary statement(s)：

P305 + P351 + P338

Hazard Statements：

H319

GHS Classification：

|Warning|H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]|P264, P280, P305+P351+P338, and P337+P313|Aggregated GHS information provided by 41 companies from 2 notifications to the ECHA C&L Inventory.|Danger|H360Df: May damage the unborn child; Suspected of damaging fertility [Danger Reproductive toxicity]|P201, P202, P281, P308+P313, P405, and P501

Drug Information

MeSH Entry Terms：

mono-benzyl phthalate

Monobenzyl phthalate Use and Manufacturing

Uses

Phthalate metabolite, which has been shown to influence preterm deliveries.

Manufacturing Info：

1,2-Benzenedicarboxylic acid, 1-(phenylmethyl) ester: INACTIVE

Computed Properties

Molecular Weight:256.25
XLogP3:3.3
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:5
Exact Mass:256.07355886
Monoisotopic Mass:256.07355886
Topological Polar Surface Area:63.6
Heavy Atom Count:19
Complexity:320
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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2528-16-7 2-phenylmethoxycarbonylbenzoic acid

CAS No.: 2528-16-7

Grade: Industrial Grade

Content: 95%

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