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4-Cyanobenzoic acid

4-Cyanobenzoic acid structure

CAS No:
619-65-8
Formula:
C8H5NO2
Chemical Name:
4-Cyanobenzoic acid
Synonyms:
Benzoic acid,4-cyano-;Benzoic acid,p-cyano-;4-Cyanobenzoic acid;p-Cyanobenzoic acid;p-Carboxybenzonitrile;4-Carboxybenzonitrile;NSC 6306
Categories:
Active Pharmaceutical Ingredients > Other Chemical Drugs

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Description

white powder

4-Cyanobenzoic acid Basic Attributes

Molecular Weight：

147.131

Exact Mass：

147.13

EC Number：

210-606-9

UNII：

50Z9A3423Z

NSC Number：

6306

DSSTox ID：

DTXSID9041659

HScode：

2926909090

Characteristics

PSA：

61.09000

XLogP3：

1.56

Appearance：

white crystal

Density：

1.3±0.1 g/cm3

Melting Point：

221 °C (decomp)

Boiling Point：

341.0±25.0 °C at 760 mmHg

Flash Point：

160.0±23.2 °C

Refractive Index：

1.592

Water Solubility：

0.01 M

Storage Conditions：

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

Safety Information

Packing level：

III

Hazard category：

6.1

Transport codes：

3276

wgk germany：

hazard class code：

R20/21/22

safety instructions：

S26-S36-S22

Marks：

Xn:Harmful;

Stability/Shelf Life：

Stable. Incompatible with strong oxidizing agents, strong acids, strong bases.

Precautionary statement(s)：

P261-P280-P305 + P351 + P338

Hazard Statements：

H302-H312-H315-H319-H332-H335

GHS Classification：

|Warning|H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, 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-cyanobenzoate

4-Cyanobenzoic acid Use and Manufacturing

Uses

An inhibitor. The studies show that 4-cyanobenzaldehyde and 4-cyanobenzoic acid can inhibit both the monophenolase activity and the diphenolase activity of mushroom tyrosinase.

Manufacturing Info：

Benzoic acid, 4-cyano-: ACTIVE

Computed Properties

Molecular Weight:147.13
XLogP3:1.6
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:1
Exact Mass:147.032028402
Monoisotopic Mass:147.032028402
Topological Polar Surface Area:61.1
Heavy Atom Count:11
Complexity:195
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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