AG00DBM9

52780-15-1 | 3-BROMO-2-METHYLBENZONITRILE

AG00DBM9

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CAS Number	52780-15-1
Catalog Number	AG00DBM9(AGN-PC-0434G7)
Chemical Name	3-BROMO-2-METHYLBENZONITRILE
IUPAC Name	3-bromo-2-methylbenzonitrile
InChI	InChI=1S/C8H6BrN/c1-6-7(5-10)3-2-4-8(6)9/h2-4H,1H3
InChI Key	VJMRAGHVKBZNAF-UHFFFAOYSA-N
MDL Number	MFCD09025665
Molecular Formula	C8H6BrN
Molecular Weight	196.0439
SMILES	BrC1=CC=CC(=C1C)C#N
Synonyms	3-bromo-2-methylbenzonitrile, 52780-15-1, 3-bromo-2-methyl-benzonitrile, 3'-bromo-2'-methylbenzonitrile, Benzonitrile, 3-bromo-2-methyl-, AK-39748, PubChem19931, ACMC-209l1q, SCHEMBL1232348, 2-BROMO-6-CYANOTOLUENE, CTK4J6490, DTXSID20634023, VJMRAGHVKBZNAF-UHFFFAOYSA-N, ACT00908, KS-00000IB1, ANW-31548, FCH863500, MFCD09025665, ZINC39937517, AKOS006290550, ACN-049249, CS-W004918, GS-4394, HCH0021218, OR43660, RP25405, RP25415, ACM52780151, 3-Bromo-2-methylbenzonitrile, AldrichCPR, AN-40912, BBV-38300116, BC004490, BR-39748, CJ-20014, EN001921, SC-16549, SY004586, AB0044056, AJ-100653, AX8167209, DB-022322, TR-018700, 4CH-009140, AM20061035, FT-0682149, ST24028428, W6738, MFCD09025665 (95%), C-6148, EN300-186828, F10071, 780B151, J-511885, I01-12934, Z1741976209, C8H6BrN, CB11199, A7709,

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
Packing Group	Ⅲ
Precautionary statements	P301+P312
UN Code	UN 2811

Certificate of Analysis

Lot Number