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4-Isobutylbenzoic acid

4-Isobutylbenzoic acid structure

CAS No:
38861-88-0
Formula:
C11H14O2
Chemical Name:
4-Isobutylbenzoic acid
Synonyms:
Benzoic acid,4-(2-methylpropyl)-;4-(2-Methylpropyl)benzoic acid;4-Isobutylbenzoic acid;p-Isobutylbenzoic acid;p-(2-Methylpropyl)benzoic acid;NSC 168984
Categories:
Pharmaceutical Intermediates > Heterocyclic Compound

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4-Isobutylbenzoic acid Basic Attributes

Molecular Weight：

178.228

Exact Mass：

178.23

UNII：

599E5B23F1

NSC Number：

168984

DSSTox ID：

DTXSID00192116

HScode：

2916399090

Characteristics

PSA：

37.30000

XLogP3：

3.77

Density：

1.1±0.1 g/cm3

Melting Point：

141-143 °C

Boiling Point：

293.1±19.0 °C at 760 mmHg

Flash Point：

138.8±16.2 °C

Refractive Index：

1.530

Safety Information

RTECS Number：

DH3073800

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 (66.67%): 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 3 companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Computed Properties

Molecular Weight:178.23
XLogP3:3.7
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:3
Exact Mass:178.099379685
Monoisotopic Mass:178.099379685
Topological Polar Surface Area:37.3
Heavy Atom Count:13
Complexity:167
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes