Methyl 2-bromo-4-(trifluoromethyl)benzoate - CAS 1214334-90-3

Catalog:	BB059811
Product Name:	Methyl 2-bromo-4-(trifluoromethyl)benzoate
CAS:	1214334-90-3
Synonyms:	Methyl 2-bromo-4-(trifluoromethyl)benzoate; 2-Bromo-4-(trifluoromethyl)benzoic acid methyl ester; Methyl2-bromo-4-(trifluoromethyl)benzoate; METHYL 2-BROMO-4-TRIFLUOROMETHYLBENZOATE

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Computed Properties

IUPAC Name:	methyl 2-bromo-4-(trifluoromethyl)benzoate
Description:	Methyl 2-bromo-4-(trifluoromethyl)benzoate
Molecular Weight:	283.04
Molecular Formula:	C9H6BrF3O2
Canonical SMILES:	COC(=O)C1=C(C=C(C=C1)C(F)(F)F)Br
InChI:	InChI=1S/C9H6BrF3O2/c1-15-8(14)6-3-2-5(4-7(6)10)9(11,12)13/h2-4H,1H3
InChI Key:	BKSKYELSIMPUNZ-UHFFFAOYSA-N

Publication Number	Title	Priority Date
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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P332+P317, P362+P364, and P501
Signal Word:	Warning

Complexity:	242
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	281.95033
Formal Charge:	0
Heavy Atom Count:	15
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	281.95033
Rotatable Bond Count:	2
Topological Polar Surface Area:	26.3Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.4