5-Bromo-2-fluoro-3-methylbenzonitrile - CAS 1110502-49-2

Catalog:	BB071703
Product Name:	5-Bromo-2-fluoro-3-methylbenzonitrile
CAS:	1110502-49-2
Synonyms:	5-bromo-2-fluoro-3-methylbenzonitrile; Benzonitrile, 5-bromo-2-fluoro-3-methyl-; 5-Bromo-2-fluoro-3-methyl-benzonitrile

Technical Data

Safety and Hazards

Computed Properties

IUPAC Name:	5-bromo-2-fluoro-3-methylbenzonitrile
Description:	5-Bromo-2-fluoro-3-methylbenzonitrile
Molecular Weight:	214.03
Molecular Formula:	C8H5BrFN
Canonical SMILES:	CC1=CC(=CC(=C1F)C#N)Br
InChI:	InChI=1S/C8H5BrFN/c1-5-2-7(9)3-6(4-11)8(5)10/h2-3H,1H3
InChI Key:	XPWCPSYTQVBPSU-UHFFFAOYSA-N

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GHS Hazard Statement:	H302+H312+H332 (50%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral
Precautionary Statement:	P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	186
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	212.95894
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	212.95894
Rotatable Bond Count:	0
Topological Polar Surface Area:	23.8Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.8