AG003J30

867366-91-4 | 3-Bromo-5-methoxybenzonitrile

AG003J30

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CAS Number	867366-91-4
Catalog Number	AG003J30(AGN-PC-04Z0Z6)
Chemical Name	3-Bromo-5-methoxybenzonitrile
IUPAC Name	3-bromo-5-methoxybenzonitrile
InChI	InChI=1S/C8H6BrNO/c1-11-8-3-6(5-10)2-7(9)4-8/h2-4H,1H3
InChI Key	NNWRYZGZCCTKQW-UHFFFAOYSA-N
MDL Number	MFCD08061971
Molecular Formula	C8H6BrNO
Molecular Weight	212.0433
SMILES	BrC1=CC(=CC(=C1)C#N)OC
Synonyms	3-Bromo-5-methoxybenzonitrile, 867366-91-4, 3-Bromo-5-methoxy benzonitrile, 3-Bromo-5-cyanoanisole, Benzonitrile, 3-bromo-5-methoxy-, 3-Bromo-5-methoxy-benzonitrile, AK-36618, PubChem4720, SCHEMBL504659, CTK5F7160, KS-00000EJU, Benzonitrile,3-bromo-5-methoxy-, DTXSID60648644, NNWRYZGZCCTKQW-UHFFFAOYSA-N, ACT00925, ZX-AT003571, ANW-51478, CL8900, MFCD08061971, ZINC21304570, AKOS015834329, AS05805, CM12981, CS-W021871, FCH1326882, FS-3073, OR17817, RP26645, TRA0044638, AC-26115, AJ-78552, BBV-40202721, BC002819, BR-36618, CJ-16955, SC-07049, SY026404, AB0027114, AX8085210, DB-076738, ST2410548, TR-027011, FT-0692085, TL80074159, W8908, A21028, S-3180, MFCD08061971 (95+%), J-512027, C8H6BrNO, 3-bromo-5-methoxy benzotrile, ACN-052371, 1-BROMO-3-METHOXY-5-METHYLBENZENE,

Complexity	174
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	210.963g/mol
Formal Charge	0
Heavy Atom Count	11
Hydrogen Bond Acceptor Count	2
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	212.046g/mol
Monoisotopic Mass	210.963g/mol
Rotatable Bond Count	1
Topological Polar Surface Area	33A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	2.3

GHS Hazard and Precautionary Statements

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

Certificate of Analysis

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