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4-Cyanobenzaldehyde

4-Cyanobenzaldehyde structure

CAS No:
105-07-7
Formula:
C8H5NO
Chemical Name:
4-Cyanobenzaldehyde
Synonyms:
Benzonitrile,4-formyl-;Terephthalaldehydonitrile;Benzaldehyde,p-cyano-;4-Formylbenzonitrile;p-Cyanobenzaldehyde;4-Cyanobenzaldehyde;p-Formylbenzonitrile;p-Cyanobenzenecarboxaldehyde;NSC 5091
Categories:
Pharmaceutical Intermediates > Bulk Drug Intermediates

Description

WHITE TO SLIGHTLY BEIGE CRYSTALLINE POWDER

4-Cyanobenzaldehyde is used as a reagent in the synthesis of hydrazone based inhibitors of adipose-triglyceride lipase (ATGL). 4-Cyanobenzaldehyde is also used as a reagent in the synthesis of BAZ2-ICR which is a chemical probe targeting the bromo domains of BAZ2A and BAZ2B.

4-cyanobenzaldehyde is a member of benzaldehydes.

4-Cyanobenzaldehyde Basic Attributes

Molecular Weight：

131.13

Exact Mass：

131.13

EC Number：

203-267-3

UNII：

DWH62Y9TCA

NSC Number：

5091

DSSTox ID：

DTXSID6059312

HScode：

29269095

Characteristics

PSA：

40.9

XLogP3：

1.2

Appearance：

Light Yellow Powder

Density：

1.1971 (rough estimate)

Melting Point：

100.5 °C

Boiling Point：

133 °C @ Press: 12 Torr

Flash Point：

133°C/12mm

Refractive Index：

1.4700 (estimate)

Water Solubility：

It is soluble in water, ethanol, ether and chloroform.

Storage Conditions：

2-8ºC

Safety Information

Packing level：

III

Hazard category：

6.1

Transport codes：

3439

wgk germany：

hazard class code：

R20/21/22

safety instructions：

36/37-36-26

RTECS Number：

CU5250000

Marks：

Xn,Xi

Stability/Shelf Life：

Stable under normal temperatures and pressures.

Precautionary statement(s)：

P280

Hazard Statements：

H302-H312-H332

RIDADR：

UN 3439

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 45 companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Drug Information

MeSH Entry Terms：

4-cyanobenzaldehyde

4-Cyanobenzaldehyde Use and Manufacturing

Manufacturing Info：

Benzonitrile, 4-formyl-: ACTIVE

Computed Properties

Molecular Weight:131.13
XLogP3:1.2
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:1
Exact Mass:131.037113783
Monoisotopic Mass:131.037113783
Topological Polar Surface Area:40.9
Heavy Atom Count:10
Complexity:159
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

Synthesis Route

1248333-19-8

35525-86-1

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