2-(3-Bromophenyl)-2-methylpropanoic Acid - CAS 81606-47-5

Catalog:	BB036680
Product Name:	2-(3-Bromophenyl)-2-methylpropanoic Acid
CAS:	81606-47-5
Synonyms:	2-(3-bromophenyl)-2-methylpropanoic acid; 2-(3-bromophenyl)-2-methylpropanoic acid

Technical Data

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Computed Properties

IUPAC Name:	2-(3-bromophenyl)-2-methylpropanoic acid
Description:	2-(3-Bromophenyl)-2-methylpropanoic Acid (CAS# 81606-47-5) is a useful research chemical.
Molecular Weight:	243.10
Molecular Formula:	C10H11BrO2
Canonical SMILES:	CC(C)(C1=CC(=CC=C1)Br)C(=O)O
InChI:	InChI=1S/C10H11BrO2/c1-10(2,9(12)13)7-4-3-5-8(11)6-7/h3-6H,1-2H3,(H,12,13)
InChI Key:	PZQVCFYGWRPVLE-UHFFFAOYSA-N
LogP:	2.81130

Publication Number	Title	Priority Date
AU-2018303186-A1	Amine or (thio)amide containing LXR modulators	20170718
BR-112019020278-A2	COMPOUND AND PHARMACEUTICAL COMPOSITION	20170718
CN-110914248-A	LXR modulators containing amines or (thio) amides	20170718
EP-3655398-A1	Amine or (thio)amide containing lxr modulators	20170718
KR-20200037806-A	LXR modulators containing amines or (thio) amines	20170718

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Carbonyl Compounds

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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:	201
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	241.99424
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	241.99424
Rotatable Bond Count:	2
Topological Polar Surface Area:	37.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3