Methyl 4-Bromo-3-(trifluoromethyl)benzoate - CAS 107317-58-8

Catalog:	BB002049
Product Name:	Methyl 4-Bromo-3-(trifluoromethyl)benzoate
CAS:	107317-58-8
Synonyms:	4-bromo-3-(trifluoromethyl)benzoic acid methyl ester; methyl 4-bromo-3-(trifluoromethyl)benzoate

Technical Data

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Computed Properties

IUPAC Name:	methyl 4-bromo-3-(trifluoromethyl)benzoate
Description:	Methyl 4-Bromo-3-(trifluoromethyl)benzoate (CAS# 107317-58-8) is a useful research chemical.
Molecular Weight:	283.04
Molecular Formula:	C9H6BrF3O2
Canonical SMILES:	COC(=O)C1=CC(=C(C=C1)Br)C(F)(F)F
InChI:	InChI=1S/C9H6BrF3O2/c1-15-8(14)5-2-3-7(10)6(4-5)9(11,12)13/h2-4H,1H3
InChI Key:	DTVRLJMSCKUEEN-UHFFFAOYSA-N
Boiling Point:	274 °C at 760 mmHg
Density:	1.598 g/cm³
MDL:	MFCD10566409
LogP:	3.25450

Publication Number	Title	Priority Date
WO-2020207941-A1	Heterocyclic compounds as inhibitors of monoacylglycerol lipase (magl)	20190409
TW-202104236-A	New heterocyclic compounds	20190409
US-2020199092-A1	Selective fluorescent probe for aldehyde dehydrogenase	20181221
CN-111285874-A	RET inhibitors, pharmaceutical compositions thereof and uses thereof	20181207
WO-2020114494-A1	Ret inhibitors, pharmaceutical compositions and uses thereof	20181207

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, 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:	26.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.4