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1-(4-Bromo-2-methylphenyl)-2,2,2-trifluoroethanone

1-(4-Bromo-2-methylphenyl)-2,2,2-trifluoroethanone - CAS 1351479-07-6

Catalog:	BB008086
Product Name:	1-(4-Bromo-2-methylphenyl)-2,2,2-trifluoroethanone
CAS:	1351479-07-6
Synonyms:	1-(4-bromo-2-methylphenyl)-2,2,2-trifluoroethanone; 1-(4-bromo-2-methylphenyl)-2,2,2-trifluoroethanone

Technical Data

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Computed Properties

IUPAC Name:	1-(4-bromo-2-methylphenyl)-2,2,2-trifluoroethanone
Description:	1-(4-Bromo-2-methylphenyl)-2,2,2-trifluoroethanone (CAS# 1351479-07-6) is a useful research chemical.
Molecular Weight:	267.04
Molecular Formula:	C9H6BrF3O
Canonical SMILES:	CC1=C(C=CC(=C1)Br)C(=O)C(F)(F)F
InChI:	InChI=1S/C9H6BrF3O/c1-5-4-6(10)2-3-7(5)8(14)9(11,12)13/h2-4H,1H3
InChI Key:	DANIINALEOHAHB-UHFFFAOYSA-N
LogP:	3.50250

Publication Number	Title	Priority Date
AU-2014315109-A1	Spirocyclic compounds as tryptophan hydroxylase inhibitors	20130906
EA-032304-B1	SPYROCYCLIC COMPOUNDS AS TRIPTOFANGHYDROXYLASE INHIBITORS	20130906
EP-3041842-A1	Spirocyclic compounds as tryptophan hydroxylase inhibitors	20130906
EP-3041842-B1	Spirocyclic compounds as tryptophan hydroxylase inhibitors	20130906
JP-2016530299-A	Spirocyclic compounds as tryptophan hydroxylase inhibitors	20130906

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	227
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	265.95541
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	265.95541
Rotatable Bond Count:	1
Topological Polar Surface Area:	17.1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.8