AG000LT1

124289-21-0 | Benzonitrile, 3-bromo-5-methyl-

AG000LT1

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CAS Number	124289-21-0
Catalog Number	AG000LT1(AGN-PC-001TXP)
Chemical Name	Benzonitrile, 3-bromo-5-methyl-
IUPAC Name	3-bromo-5-methylbenzonitrile
InChI	InChI=1S/C8H6BrN/c1-6-2-7(5-10)4-8(9)3-6/h2-4H,1H3
InChI Key	JRGGBJGKQMUYOK-UHFFFAOYSA-N
MDL Number	MFCD08061970
Molecular Formula	C8H6BrN
Molecular Weight	196.0439
SMILES	BrC=1C=C(C#N)C=C(C1)C
Synonyms	3-Bromo-5-methylbenzonitrile, 124289-21-0, Benzonitrile, 3-bromo-5-methyl-, 3-bromo-5-cyanotoluene, Benzonitrile,3-bromo-5-methyl-, AK-33033, ACMC-20a0fb, 3-Methyl-5-bromobenzonitrile, SCHEMBL254589, CTK4B3834, DTXSID20561724, JRGGBJGKQMUYOK-UHFFFAOYSA-N, ACT00923, KS-00000EI4, ANW-51477, CL9117, FCH858217, MFCD08061970, ZINC15443881, AKOS006283982, AS05808, CM12984, CS-W003460, GS-4390, OR18596, RP25408, RTR-003766, TRA0074982, AC-26117, ACM124289210, AJ-67519, BBV-38294696, BR-33033, CJ-15149, SY021362, AB0035279, AX8085220, 4CH-000236, FT-0726349, ST24032602, X9581, A21030, S-4186, MFCD08061970 (95+%), J-512037, C8H6BrN, 1-Bromo-3,5-dimethylbenzene, ACN-051776,

Complexity	158
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	194.968g/mol
Formal Charge	0
Heavy Atom Count	10
Hydrogen Bond Acceptor Count	1
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	196.047g/mol
Monoisotopic Mass	194.968g/mol
Rotatable Bond Count	0
Topological Polar Surface Area	23.8A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	2.7

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class	6.1
Hazard statements	H302+H312+H332
Packing Group	Ⅲ
Precautionary statements	P280
UN Code	UN 3439

Certificate of Analysis

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