2-chloro-4-phenylnicotinonitrile - CAS 163563-64-2

Name: 2-chloro-4-phenylnicotinonitrile
Brand: BOC Sciences
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Catalog:	BB012014
Product Name:	2-chloro-4-phenylnicotinonitrile
CAS:	163563-64-2
Synonyms:	2-chloro-4-phenyl-3-pyridinecarbonitrile; 2-chloro-4-phenylpyridine-3-carbonitrile

Technical Data

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Computed Properties

IUPAC Name:	2-chloro-4-phenylpyridine-3-carbonitrile
Description:	2-chloro-4-phenylnicotinonitrile (CAS# 163563-64-2) is a useful research chemical.
Molecular Weight:	214.65
Molecular Formula:	C12H7ClN2
Canonical SMILES:	C1=CC=C(C=C1)C2=C(C(=NC=C2)Cl)C#N
InChI:	InChI=1S/C12H7ClN2/c13-12-11(8-14)10(6-7-15-12)9-4-2-1-3-5-9/h1-7H
InChI Key:	GYTQTBOCDGGMRW-UHFFFAOYSA-N
Boiling Point:	387.4 °C at 760 mmHg
Melting Point:	155-159 °C
Purity:	95 %
Density:	1.3 g/cm³
MDL:	MFCD01935958
LogP:	3.27368

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Related Functional Groups

Pyridines

[1006443-01-1]C9H6N4O4
1-(5-Nitropyridin-2-yl)-1H-pyrazole-3-carboxylic acid
[942206-23-7]C5H2Cl2IN
2,5-Dichloro-3-iodopyridine
[856848-33-4]C5H4Br2N2
2-Amino-4,5-dibromopyridine
[63585-69-3]C6H7ClN2O2
2-Methyl-3-nitropyridine Hydrochloride
[2122800-15-9]C16H19N2D
3-(Phenyl-4-D)-N,N-dimethyl-3-(2-pyridyl)-1-propanamine
[133928-61-7]C12H9ClN2O
4-Chloro-N-phenylpicolinamide

GHS Hazard Statement:	H302+H312+H332 (100%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]
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
WO-2019120297-A1	Immunomodulator and preparation method and medical use thereof	20171222
CN-109956898-B	Immunomodulator, preparation method and medical application thereof	20171222
AU-2015302908-A1	Inhibitors of tryptophan dioxygenases (IDO1 and TDO) and their use in therapy	20140813
AU-2015302908-B2	Inhibitors of tryptophan dioxygenases (IDO1 and TDO) and their use in therapy	20140813
AU-2020203116-A1	INHIBITORS OF TRYPTOPHAN DIOXYGENASES (IDO1 and TDO) AND THEIR USE IN THERAPY	20140813

Complexity:	252
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	214.0297759
Formal Charge:	0
Heavy Atom Count:	15
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	214.0297759
Rotatable Bond Count:	1
Topological Polar Surface Area:	36.7 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.2