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1-Bromo-3-methoxy-2-(trifluoromethyl)benzene

1-Bromo-3-methoxy-2-(trifluoromethyl)benzene - CAS 1214345-25-1

Catalog:	BB005150
Product Name:	1-Bromo-3-methoxy-2-(trifluoromethyl)benzene
CAS:	1214345-25-1
Synonyms:	1-bromo-3-methoxy-2-(trifluoromethyl)benzene; 1-bromo-3-methoxy-2-(trifluoromethyl)benzene

Technical Data

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Computed Properties

IUPAC Name:	1-bromo-3-methoxy-2-(trifluoromethyl)benzene
Description:	1-Bromo-3-methoxy-2-(trifluoromethyl)benzene (CAS# 1214345-25-1) is a useful research chemical.
Molecular Weight:	255.03
Molecular Formula:	C8H6BrF3O
Canonical SMILES:	COC1=C(C(=CC=C1)Br)C(F)(F)F
InChI:	InChI=1S/C8H6BrF3O/c1-13-6-4-2-3-5(9)7(6)8(10,11)12/h2-4H,1H3
InChI Key:	ADCZJLDFAFIEPM-UHFFFAOYSA-N
Storage:	Sealed in dry, 2-8 °C
LogP:	3.47650

Publication Number	Title	Priority Date
WO-2021043322-A1	Azepino pyrimidine derivatives and medical use thereof	20190906
AU-2018369759-A1	KRas G12C inhibitors	20171115
TW-201938555-A	KRAS G12C inhibitor	20171115
US-10689377-B2	KRas G12C inhibitors	20171115
US-2019144444-A1	Kras g12c inhibitors	20171115

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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+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	171
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	253.95541
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	253.95541
Rotatable Bond Count:	1
Topological Polar Surface Area:	9.2 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.5