AG00DHUR

53491-80-8 | 1-Chloroisoquinoline-4-carbonitrile

AG00DHUR

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CAS Number	53491-80-8
Catalog Number	AG00DHUR(AGN-PC-00L0Z5)
Chemical Name	1-Chloroisoquinoline-4-carbonitrile
IUPAC Name	1-chloroisoquinoline-4-carbonitrile
InChI	InChI=1S/C10H5ClN2/c11-10-9-4-2-1-3-8(9)7(5-12)6-13-10/h1-4,6H
InChI Key	FMQOMPVZLLUVOD-UHFFFAOYSA-N
MDL Number	MFCD13193485
Molecular Formula	C10H5ClN2
Molecular Weight	188.6131
SMILES	ClC1=NC=C(C2=CC=CC=C12)C#N
Synonyms	1-Chloroisoquinoline-4-carbonitrile, 53491-80-8, 1-chloro-4-cyanoisoquinoline, 4-Isoquinolinecarbonitrile, 1-chloro-, AK-31224, J-504530, SCHEMBL2707163, CTK1E3826, KS-00000OCC, DTXSID70520144, FMQOMPVZLLUVOD-UHFFFAOYSA-N, ANW-54079, MFCD13193485, ZINC39401600, AKOS015851237, FCH1169757, FS-2987, QC-8227, RP24846, BR-31224, CJ-19970, DA-05128, DS-11831, AB0025344, AJ-100187, AX8208443, TR-037009, FT-0762851, ST24027077, W6789, S-7440, C10H5ClN2,

Complexity	232
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	188.014g/mol
Formal Charge	0
Heavy Atom Count	13
Hydrogen Bond Acceptor Count	2
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	188.614g/mol
Monoisotopic Mass	188.014g/mol
Rotatable Bond Count	0
Topological Polar Surface Area	36.7A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	2.8

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

Certificate of Analysis

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