2-Chloro-4-(trifluoromethyl)benzoic Acid - CAS 23228-45-7

Catalog:	BB017982
Product Name:	2-Chloro-4-(trifluoromethyl)benzoic Acid
CAS:	23228-45-7
Synonyms:	2-chloro-4-(trifluoromethyl)benzoic acid; 2-chloro-4-(trifluoromethyl)benzoic acid

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Computed Properties

IUPAC Name:	2-chloro-4-(trifluoromethyl)benzoic acid
Description:	2-Chloro-4-(trifluoromethyl)benzoic Acid (CAS# 23228-45-7) is a useful research chemical.
Molecular Weight:	224.56
Molecular Formula:	C8H4ClF3O2
Canonical SMILES:	C1=CC(=C(C=C1C(F)(F)F)Cl)C(=O)O
InChI:	InChI=1S/C8H4ClF3O2/c9-6-3-4(8(10,11)12)1-2-5(6)7(13)14/h1-3H,(H,13,14)
InChI Key:	DTIJZEUKFYGSEC-UHFFFAOYSA-N
Boiling Point:	255 °C
Density:	1.523 g/cm³
MDL:	MFCD06208178
LogP:	3.05700

Publication Number	Title	Priority Date
WO-2020245213-A1	Hect e3 ligase inhibitors and uses thereof	20190603
US-10562884-B2	Melanocortin subtype-2 receptor (MC2R) antagonists and uses thereof	20180605
US-10604507-B2	Melanocortin subtype-2 receptor (MC2R) antagonists and uses thereof	20180605
US-2019367481-A1	Melanocortin subtype-2 receptor (mc2r) antagonists and uses thereof	20180605
US-2020010452-A1	Melanocortin subtype-2 receptor (mc2r) antagonists and uses thereof	20180605

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Carbonyl Compounds

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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:	229
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	223.9851915
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	223.9851915
Rotatable Bond Count:	1
Topological Polar Surface Area:	37.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.9