2-(3-Bromophenyl)propanoic Acid - CAS 53086-52-5

Catalog:	BB028044
Product Name:	2-(3-Bromophenyl)propanoic Acid
CAS:	53086-52-5
Synonyms:	2-(3-bromophenyl)propanoic acid; 2-(3-bromophenyl)propanoic acid

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Computed Properties

IUPAC Name:	2-(3-bromophenyl)propanoic acid
Description:	2-(3-Bromophenyl)propanoic Acid (CAS# 53086-52-5) is an intermediate in the synthesis of Ketoprofen (K200800) related compounds.
Molecular Weight:	229.07
Molecular Formula:	C9H9BrO2
Canonical SMILES:	CC(C1=CC(=CC=C1)Br)C(=O)O
InChI:	InChI=1S/C9H9BrO2/c1-6(9(11)12)7-3-2-4-8(10)5-7/h2-6H,1H3,(H,11,12)
InChI Key:	QLHMQZFTSIHQIT-UHFFFAOYSA-N
Boiling Point:	319.6 °C at 760 mmHg
Density:	1.523 g/cm³
Appearance:	Liquid
LogP:	2.63720

Publication Number	Title	Priority Date
KR-20210116323-A	Novel compounds of inhibiting cdk7, and their pharmaceutically acceptable salts	20200313
WO-2021182914-A1	Novel cdk7 inhibitory compound or pharmaceutically acceptable salt thereof	20200313
WO-2020061261-A1	Inhibiting ubiquitin specific peptidase 9x	20180919
CN-113164571-A	Inhibition of ubiquitin-specific peptidase 9X	20180919
EP-3852790-A1	Inhibiting ubiquitin specific peptidase 9x	20180919

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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:	170
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	227.97859
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	227.97859
Rotatable Bond Count:	2
Topological Polar Surface Area:	37.3 Å²
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
XLogP3:	2.5