α-Chlorophenylacetic acid - CAS 4755-72-0

Catalog:	BB026344
Product Name:	α-Chlorophenylacetic acid
CAS:	4755-72-0
Synonyms:	2-chloro-2-phenylacetic acid

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Computed Properties

IUPAC Name:	2-chloro-2-phenylacetic acid
Description:	α-Chlorophenylacetic acid (CAS# 4755-72-0) is a useful research chemical.
Molecular Weight:	170.59
Molecular Formula:	C8H7ClO2
Canonical SMILES:	C1=CC=C(C=C1)C(C(=O)O)Cl
InChI:	InChI=1S/C8H7ClO2/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7H,(H,10,11)
InChI Key:	QKSGIGXOKHZCQZ-UHFFFAOYSA-N
Boiling Point:	282 °C at 760 mmHg
Purity:	97 %
Density:	1.322 g/cm³
MDL:	MFCD00037753
LogP:	2.05110

Publication Number	Title	Priority Date
WO-2021123372-A1	Novel compounds and their use	20191219
WO-2021006077-A1	Colorant dispersion, dispersant, photosensitive colored resin composition, cured product, color filter, and display device	20190709
WO-2020061261-A1	Inhibiting ubiquitin specific peptidase 9x	20180919
EP-3601240-A1	Process for making arylomyin ring analogs	20170327
WO-2018183198-A1	Process for making arylomyin ring analogs	20170327

PMID	Publication Date	Title	Journal
15381694	20041126	Regulation of anaerobic dehalorespiration by the transcriptional activator CprK	The Journal of biological chemistry

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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:	141
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	170.0134572
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	170.0134572
Rotatable Bond Count:	2
Topological Polar Surface Area:	37.3 Å²
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
XLogP3:	2.1