4-Formylbenzonitrile - CAS 105-07-7

Name: 4-Formylbenzonitrile
Brand: BOC Sciences
Rating: 5 (1 reviews)

Technical Data

IUPAC Name:	4-formylbenzonitrile
Description:	4-Formylbenzonitrile (CAS# 105-07-7) 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.
Molecular Weight:	131.13
Molecular Formula:	C8H5NO
Canonical SMILES:	C1=CC(=CC=C1C=O)C#N
InChI:	InChI=1S/C8H5NO/c9-5-7-1-3-8(6-10)4-2-7/h1-4,6H
InChI Key:	WZWIQYMTQZCSKI-UHFFFAOYSA-N
Boiling Point:	133 °C (12 mmHg)
Melting Point:	100-102 °C
Purity:	95 %
Density:	1.15 g/cm³
Appearance:	Light yellow powder
Storage:	2-8 °C
MDL:	MFCD00003376
LogP:	1.37078

GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	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
Signal Word:	Warning

Publication Number	Title	Priority Date
CN-113461510-A	Aromatic acid compound and preparation method thereof	20210804
CN-113416138-A	Henry type reaction method of iron mediated aldehyde and bromonitromethane and product	20210721
CN-113372238-A	Imine compound and its synthesis method and use	20210630
CN-113511990-A	N-protected (E) -2- (aminomethyl) -1, 3-diphenylprop-2-en-1-one derivatives and preparation thereof	20210630
CN-113429314-A	Ammonium nitrate and xylylenediamine coproduction method and heat exchange network	20210622

PMID	Publication Date	Title	Journal
23000928	20121201	Quantum chemical studies and vibrational analysis of 4-acetyl benzonitrile, 4-formyl benzonitrile and 4-hydroxy benzonitrile--a comparative study	Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
22904829	20120801	2,2-Diethyl 3,4-dimethyl 5-(4-cyano-phen-yl)pyrrolidine-2,2,3,4-tetra-carboxyl-ate	Acta crystallographica. Section E, Structure reports online
22763695	20120701	Competing intermolecular interactions in some 'bridge-flipped' isomeric phenylhydrazones	Acta crystallographica. Section C, Crystal structure communications
22590300	20120501	4-[(1E)-3-(2,6-Dichloro-3-fluoro-phen-yl)-3-oxoprop-1-en-1-yl]benzonitrile	Acta crystallographica. Section E, Structure reports online
22019468	20111201	Identification of novel CYP2A6 inhibitors by virtual screening	Bioorganic & medicinal chemistry

Complexity:	159
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	131.037113783
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	131.037113783
Rotatable Bond Count:	1
Topological Polar Surface Area:	40.9 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.2