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4-Isopropylbenzoic acid

4-Isopropylbenzoic acid structure

CAS No:
536-66-3
Formula:
C10H12O2
Chemical Name:
4-Isopropylbenzoic acid
Synonyms:
Benzoic acid,4-(1-methylethyl)-;Benzoic acid,p-isopropyl-;4-(1-Methylethyl)benzoic acid;Cumic acid;Cuminic acid;4-Isopropylbenzoic acid;p-Isopropylbenzoic acid;NSC 1907;NSC 20083;4-(Propan-2-yl)benzoic acid;Cumate
Categories:
Active Pharmaceutical Ingredients > Other Chemical Drugs

Description

white crystalline powder

Solid

P-cumic acid is a cumic acid that consists of benzoic acid substituted by an isopropyl group at position 4. It has a role as a plant metabolite. It is a conjugate acid of a p-cumate.

4-Isopropylbenzoic acid Basic Attributes

Molecular Weight：

164.2

Exact Mass：

164.20

EC Number：

208-642-5

UNII：

6LP0WTM1JB

NSC Number：

20083|1907

DSSTox ID：

DTXSID6060210

HScode：

2916399090

Characteristics

PSA：

37.3

XLogP3：

3.4

Appearance：

White Crystalline Powder

Density：

1.1±0.1 g/cm3

Melting Point：

117.5 °C

Boiling Point：

271.8°C

Flash Point：

128.1±16.2 °C

Refractive Index：

1.535

Water Solubility：

H2O: sparingly soluble ;alcohol: soluble (lit.)

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：

36/37/38-20/21/22

safety instructions：

26-36-36/37/39

RTECS Number：

DH3850500

Marks：

Xi,Xn

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 46 companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Drug Information

MeSH Entry Terms：

4-isopropylbenzoate

4-Isopropylbenzoic acid Use and Manufacturing

Uses

Used as pharmaceutical intermediate

Manufacturing Info：

Benzoic acid, 4-(1-methylethyl)-: ACTIVE

Computed Properties

Molecular Weight:164.20
XLogP3:3.4
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:2
Exact Mass:164.083729621
Monoisotopic Mass:164.083729621
Topological Polar Surface Area:37.3
Heavy Atom Count:12
Complexity:155
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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CAS No.: 536-66-3

Grade: Pharmaceutical Grade

Content: 99%

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