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3,4-Dimethylbenzoic acid

3,4-Dimethylbenzoic acid structure

CAS No:
619-04-5
Formula:
C9H10O2
Chemical Name:
3,4-Dimethylbenzoic acid
Synonyms:
Benzoic acid,3,4-dimethyl-;3,4-Dimethylbenzoic acid;1-Carboxy-3,4-dimethylbenzene
Categories:
Pharmaceutical Intermediates > Heterocyclic Compound

Description

3,4-Dimethylbenzoic acid acts as a product of dimethylbenzoate metabolism by Rhodococcus rhodochrous N75[1].

Solid

3,4-dimethylbenzoic acid is a dimethylbenzoic acid in which the two methyl groups are located at positions 3 and 4. It derives from a benzoic acid. It is a conjugate acid of a 3,4-dimethylbenzoate.

3,4-Dimethylbenzoic acid Basic Attributes

Molecular Weight：

150.17

Exact Mass：

150.17

EC Number：

210-576-7

UNII：

Z2TCZ088AV

DSSTox ID：

DTXSID5060693

HScode：

2916399090

Characteristics

PSA：

37.3

XLogP3：

2.7

Appearance：

Solid

Density：

1.1±0.1 g/cm3

Melting Point：

165 °C

Boiling Point：

294.6°C at 760 mmHg

Flash Point：

134.9±13.4 °C

Refractive Index：

1.550

Water Solubility：

129.2mg/L(temperature not stated)

Storage Conditions：

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

Safety Information

Transport codes：

NONH for all modes of transport

wgk germany：

hazard class code：

R22;R36/37/38

safety instructions：

S22-S24/25-S37/39-S26

RTECS Number：

DG8734020

Marks：

Xn:Harmful;

Stability/Shelf Life：

Stable under normal temperatures and pressures.

Precautionary statement(s)：

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

Hazard Statements：

H302

GHS Classification：

|Warning|H302 (14.29%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 8 companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Drug Information

MeSH Entry Terms：

3,4-dimethylbenzoate

3,4-Dimethylbenzoic acid Use and Manufacturing

Manufacturing Info：

Benzoic acid, 3,4-dimethyl-: ACTIVE

Computed Properties

Molecular Weight:150.17
XLogP3:2.7
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:1
Exact Mass:150.068079557
Monoisotopic Mass:150.068079557
Topological Polar Surface Area:37.3
Heavy Atom Count:11
Complexity:154
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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