4-(4-Bromobenzoyl)benzonitrile - CAS 452929-54-3

Catalog:	BB025824
Product Name:	4-(4-Bromobenzoyl)benzonitrile
CAS:	452929-54-3
Synonyms:	4-[(4-bromophenyl)-oxomethyl]benzonitrile; 4-(4-bromobenzoyl)benzonitrile

Technical Data

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Computed Properties

IUPAC Name:	4-(4-bromobenzoyl)benzonitrile
Description:	4-(4-Bromobenzoyl)benzonitrile (CAS# 452929-54-3) is a useful research chemical compound.
Molecular Weight:	286.12
Molecular Formula:	C14H8BrNO
Canonical SMILES:	C1=CC(=CC=C1C#N)C(=O)C2=CC=C(C=C2)Br
InChI:	InChI=1S/C14H8BrNO/c15-13-7-5-12(6-8-13)14(17)11-3-1-10(9-16)2-4-11/h1-8H
InChI Key:	YRVOJWYIXLYAEO-UHFFFAOYSA-N
Boiling Point:	425.4 °C at 760 mmHg
Density:	1.53 g/cm³
MDL:	MFCD00672021
LogP:	3.55178

Publication Number	Title	Priority Date
CA-2434648-A1	(diazolo-pyridinyl)-pyrimidines for use in treatment of cns disorders and diabetes	20010220
CZ-20032235-A3	New pyrimidine compounds	20010220
EP-1373266-A2	(diazolo-pyridinyl)-pyrimidines for use in treatment of cns disorders and diabetes	20010220
HU-0303254-A2	New pyrimidine compounds, a process for their preparation and pharmaceutical compositions containing them	20010220
JP-2004527486-A	New pyrimidine compounds	20010220

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Complexity:	316
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	284.97893
Formal Charge:	0
Heavy Atom Count:	17
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	284.97893
Rotatable Bond Count:	2
Topological Polar Surface Area:	40.9
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.6