AG00AB0R

171290-53-2 | Benzonitrile, 3-ethynyl-

AG00AB0R

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CAS Number	171290-53-2
Catalog Number	AG00AB0R(AGN-PC-0NHQZT)
Chemical Name	Benzonitrile, 3-ethynyl-
IUPAC Name	3-ethynylbenzonitrile
InChI	InChI=1S/C9H5N/c1-2-8-4-3-5-9(6-8)7-10/h1,3-6H
InChI Key	OFXNEEFXYBSZJQ-UHFFFAOYSA-N
MDL Number	MFCD08669429
Molecular Formula	C9H5N
Molecular Weight	127.1427
SMILES	C#CC1=CC=CC(=C1)C#N
Synonyms	3-Ethynylbenzonitrile, 171290-53-2, 3-ETHYNYL-BENZONITRILE, 3-Cyanoethynylbenzene, SCHEMBL853950, CTK8C4437, BENZONITRILE, 3-ETHYNYL-, DTXSID10477365, OFXNEEFXYBSZJQ-UHFFFAOYSA-N, KS-00002A2X, ANW-71938, MFCD08669429, ZINC15022012, AKOS009233040, AB45854, PS-3987, AJ-67084, TC-160683, A1-01005, F2147-2796, Benzonitrile, 3-ethynyl- (9CI),

Complexity	199
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	127.042g/mol
Formal Charge	0
Heavy Atom Count	10
Hydrogen Bond Acceptor Count	1
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	127.146g/mol
Monoisotopic Mass	127.042g/mol
Rotatable Bond Count	1
Topological Polar Surface Area	23.8A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	2

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P261-P280-P301+P312-P302+P352-P305+P351+P338
UN Code

Certificate of Analysis

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