AG002Q28

24973-50-0 | 3-Phenylbenzonitrile

AG002Q28

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CAS Number	24973-50-0
Catalog Number	AG002Q28(AGN-PC-0JKNPA)
Chemical Name	3-Phenylbenzonitrile
IUPAC Name	3-phenylbenzonitrile
InChI	InChI=1S/C13H9N/c14-10-11-5-4-8-13(9-11)12-6-2-1-3-7-12/h1-9H
InChI Key	SYHJILPZUNKNHQ-UHFFFAOYSA-N
MDL Number	MFCD00236364
Molecular Formula	C13H9N
Molecular Weight	179.2173
SMILES	N#CC1=CC=CC(=C1)C1=CC=CC=C1
Synonyms	[1,1'-Biphenyl]-3-carbonitrile, 24973-50-0, 3-Cyanobiphenyl, 3-phenylbenzonitrile, biphenyl-3-carbonitrile, 5-cyanobiphenyl, 3-phenylcyanobenzene, 3-phenyl-benzonitrile, AC1L1REU, ACMC-209gg9, SCHEMBL270874, CTK1A1368, SYHJILPZUNKNHQ-UHFFFAOYSA-N, ZINC5934590, 1938AB, ANW-25591, MFCD00236364, AKOS006346215, AJ-55253, AS-38854, SC-87627, TR-011450, FT-0676395, C-6273, I14-26388, InChI=1/C13H9N/c14-10-11-5-4-8-13(9-11)12-6-2-1-3-7-12/h1-9, Octenyl succinate, (1,1'-Biphenyl)carbonitrile, C13H9N, CID34340, 4-BROMO-1-FLUORO-2-NAPHTHALDEHYDE, 28804-96-8, 842136-64-5,

Complexity	219
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	179.073g/mol
Formal Charge	0
Heavy Atom Count	14
Hydrogen Bond Acceptor Count	1
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	179.222g/mol
Monoisotopic Mass	179.073g/mol
Rotatable Bond Count	1
Topological Polar Surface Area	23.8A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	3.7

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class	6.1
Hazard statements	H302+H312-H331
Packing Group	Ⅲ
Precautionary statements	P261-P302+P352
UN Code	UN 3439

Certificate of Analysis

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