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Diphenylacetic acid

Diphenylacetic acid structure

CAS No:
117-34-0
Formula:
C14H12O2
Chemical Name:
Diphenylacetic acid
Synonyms:
Benzeneacetic acid,α-phenyl-;Acetic acid,diphenyl-;α-Phenylbenzeneacetic acid;Diphenylacetic acid;α,α-Diphenylacetic acid;2,2-Diphenylacetic acid;Diphenylethanoic acid;NSC 120417;NSC 8742
Categories:
Pharmaceutical Intermediates > Bulk Drug Intermediates

Description

Diphenylacetic acid is a monocarboxylic acid that is acetic acid where the methyl hydrogens have been replaced by two phenyl groups respectively. It has a role as a xenobiotic metabolite. It derives from an acetic acid.

Diphenylacetic acid Basic Attributes

Molecular Weight：

212.248

Exact Mass：

212.24

EC Number：

204-185-0

UNII：

658NCZ0NKO

NSC Number：

120417|8742

DSSTox ID：

DTXSID0059453

HScode：

2916399090

Characteristics

PSA：

37.3

XLogP3：

3.1

Appearance：

White crystals.

Density：

1.2±0.1 g/cm3

Melting Point：

147 °C

Boiling Point：

114 °C @ Press: 0.05 Torr

Flash Point：

140.4±14.7 °C

Refractive Index：

1.599

Water Solubility：

5.98e-04 M

Storage Conditions：

Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.

Vapor Pressure：

0.00135mmHg at 25°C

Safety Information

Transport codes：

NONH for all modes of transport

wgk germany：

hazard class code：

R36/38

safety instructions：

S24/25

RTECS Number：

AH2515000

Marks：

Xi:Irritant;

Stability/Shelf Life：

Stable at room temperature in closed containers under normal storage and handling conditions.

Precautionary statement(s)：

P261, P264, P270, P271, P273, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P311, P312, P321, P322, P330, P332+P313, P337+P313, P361, P362, P363, P391, P403+P233, P405, P501

Hazard Statements：

H302

GHS Classification：

|Danger|H302 (54.55%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P271, P273, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P311, P312, P321, P322, P330, P332+P313, P337+P313, P361, P362, P363, P391, P403+P233, P405, and P501|Aggregated GHS information provided by 23 companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Drug Information

MeSH Entry Terms：

diphenylacetic acid

Diphenylacetic acid Use and Manufacturing

Manufacturing Info：

Benzeneacetic acid, .alpha.-phenyl-: ACTIVE

Computed Properties

Molecular Weight:212.24
XLogP3:3.1
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:3
Exact Mass:212.083729621
Monoisotopic Mass:212.083729621
Topological Polar Surface Area:37.3
Heavy Atom Count:16
Complexity:207
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes