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Phenylmalonic acid

Phenylmalonic acid structure

CAS No:
2613-89-0
Formula:
C9H8O4
Chemical Name:
Phenylmalonic acid
Synonyms:
Propanedioic acid,2-phenyl-;Malonic acid,phenyl-;Propanedioic acid,phenyl-;2-Phenylpropanedioic acid;Phenylmalonic acid;Toluene-α,α-dicarboxylic acid;2-Phenylmalonic acid;α-Carboxyphenylacetic acid;α-Phenylmalonic acid;NSC 27164;NSC 41697
Categories:
Pharmaceutical Intermediates > Bulk Drug Intermediates

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Description

white to off-white crystalline powder

Phenylmalonic acid Basic Attributes

Molecular Weight：

180.157

Exact Mass：

180.16

EC Number：

220-044-6

UNII：

92EX195E1G

NSC Number：

41697|27164

DSSTox ID：

DTXSID5062552

HScode：

2917399090

Characteristics

PSA：

74.60000

XLogP3：

1.45

Appearance：

White powder.

Density：

1.4±0.1 g/cm3

Melting Point：

191 °C

Boiling Point：

363.0±30.0 °C at 760 mmHg

Flash Point：

187.5±21.1 °C

Refractive Index：

1.592

Water Solubility：

soluble

Storage Conditions：

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

Vapor Pressure：

6.63E-06mmHg at 25°C

Safety Information

Transport codes：

NONH for all modes of transport

wgk germany：

hazard class code：

R22;R41

safety instructions：

S26-S36-S24/25

Marks：

Xn:Harmful;

Stability/Shelf Life：

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

Precautionary statement(s)：

P261-P305 + P351 + P338

Hazard Statements：

H315-H319-H335

GHS Classification：

|Warning|H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]|P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 44 companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Drug Information

MeSH Entry Terms：

phenylmalonic acid

Phenylmalonic acid Use and Manufacturing

Manufacturing Info：

Propanedioic acid, 2-phenyl-: INACTIVE

Computed Properties

Molecular Weight:180.16
XLogP3:1.2
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:3
Exact Mass:180.04225873
Monoisotopic Mass:180.04225873
Topological Polar Surface Area:74.6
Heavy Atom Count:13
Complexity:192
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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