3-(3-Bromophenyl)propionic acid - CAS 42287-90-1

Catalog:	BB025097
Product Name:	3-(3-Bromophenyl)propionic acid
CAS:	42287-90-1
Synonyms:	3-(3-bromophenyl)propanoic acid

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Computed Properties

IUPAC Name:	3-(3-bromophenyl)propanoic acid
Description:	3-(3-Bromophenyl)propionic acid (CAS# 42287-90-1) is a useful research chemical.
Molecular Weight:	229.07
Molecular Formula:	C9H9BrO2
Canonical SMILES:	C1=CC(=CC(=C1)Br)CCC(=O)O
InChI:	InChI=1S/C9H9BrO2/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-3,6H,4-5H2,(H,11,12)
InChI Key:	DWKWMFSWLCIMKI-UHFFFAOYSA-N
Boiling Point:	336.3 ℃ at 760 mmHg
Melting Point:	72-76 ℃
Purity:	98 %
Density:	1.531 g/cm³
Appearance:	White to tan solid
MDL:	MFCD01310792
LogP:	2.46630

Publication Number	Title	Priority Date
WO-2021115560-A1	New fyn and vegfr2 kinase inhibitors	20191209
WO-2021116005-A1	New fyn and vegfr2 kinase inhibitors	20191209
CN-111909108-A	Biphenyl compound and preparation method and medical application thereof	20190902
WO-2021043116-A1	Biphenyl compounds, preparation method therefor and medical use thereof	20190902
WO-2020155595-A1	Aerobic oxidation system containing sulfinic acid, sulfonic acid or derivatives thereof and photocatalytic oxidation method therefor	20190201

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GHS Hazard Statement:	H302 (88.64%): 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:	159
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:	3
Topological Polar Surface Area:	37.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.4