4-Bromo-3-chlorophenylacetonitrile - CAS 1259023-29-4

Catalog:	BB006279
Product Name:	4-Bromo-3-chlorophenylacetonitrile
CAS:	1259023-29-4
Synonyms:	2-(4-bromo-3-chlorophenyl)acetonitrile; 2-(4-bromo-3-chlorophenyl)acetonitrile

Technical Data

Patents

Computed Properties

IUPAC Name:	2-(4-bromo-3-chlorophenyl)acetonitrile
Description:	4-Bromo-3-chlorophenylacetonitrile (CAS# 1259023-29-4) is a useful research chemical.
Molecular Weight:	230.49
Molecular Formula:	C8H5BrClN
Canonical SMILES:	C1=CC(=C(C=C1CC#N)Cl)Br
InChI:	InChI=1S/C8H5BrClN/c9-7-2-1-6(3-4-11)5-8(7)10/h1-2,5H,3H2
InChI Key:	QPUYVYUBRXYIII-UHFFFAOYSA-N
Storage:	Sealed in dry, Room Temperature
LogP:	3.16858

Publication Number	Title	Priority Date
WO-2021143923-A1	Boronic acid derivatives	20200119
US-2020155538-A1	Quinoline derivatives	20181030
WO-2020092375-A1	Quinoline derivatives as alpha4beta7 integrin inhibitors	20181030
CN-112969687-A	Quinoline derivatives as alpha 4 beta 7 integrin inhibitors	20181030
EP-3873884-A1	Quinoline derivatives as alpha4beta7 integrin inhibitors	20181030

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Complexity:	174
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	228.92939
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	228.92939
Rotatable Bond Count:	1
Topological Polar Surface Area:	23.8
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.9