3-Chloro-4-(trifluoromethyl)benzoic Acid - CAS 115754-20-6

Catalog:	BB003618
Product Name:	3-Chloro-4-(trifluoromethyl)benzoic Acid
CAS:	115754-20-6
Synonyms:	3-chloro-4-(trifluoromethyl)benzoic acid; 3-chloro-4-(trifluoromethyl)benzoic acid

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Computed Properties

IUPAC Name:	3-chloro-4-(trifluoromethyl)benzoic acid
Description:	3-Chloro-4-(trifluoromethyl)benzoic Acid (CAS# 115754-20-6) is a useful research chemical compound.
Molecular Weight:	224.56
Molecular Formula:	C8H4ClF3O2
Canonical SMILES:	C1=CC(=C(C=C1C(=O)O)Cl)C(F)(F)F
InChI:	InChI=1S/C8H4ClF3O2/c9-6-3-4(7(13)14)1-2-5(6)8(10,11)12/h1-3H,(H,13,14)
InChI Key:	UDXPRKSPAZWHQN-UHFFFAOYSA-N
Boiling Point:	281.7 °C at 760 mmHg
Density:	1.523 g/cm³
Storage:	Sealed in dry, Room Temperature
LogP:	3.05700

Publication Number	Title	Priority Date
CN-112679482-A	Itraconazole-based Smo inhibitor and preparation method and application thereof	20201229
TW-201837031-A	Protein-targeting compound, composition, method and use thereof	20170314
US-10406165-B2	Compounds targeting proteins, compositions, methods, and uses thereof	20170314
US-2018264000-A1	Compounds targeting proteins, compositions, methods, and uses thereof	20170314
US-2019365775-A1	Compounds targeting proteins, compositions, methods, and uses thereof	20170314

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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