3-Chloro-5-(trifluoromethyl)benzoic Acid - CAS 53985-49-2

Catalog:	BB028436
Product Name:	3-Chloro-5-(trifluoromethyl)benzoic Acid
CAS:	53985-49-2
Synonyms:	3-chloro-5-(trifluoromethyl)benzoic acid; 3-chloro-5-(trifluoromethyl)benzoic acid

Technical Data

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Computed Properties

IUPAC Name:	3-chloro-5-(trifluoromethyl)benzoic acid
Description:	3-Chloro-5-(trifluoromethyl)benzoic Acid (CAS# 53985-49-2) is a useful research chemical.
Molecular Weight:	224.56
Molecular Formula:	C8H4ClF3O2
Canonical SMILES:	C1=C(C=C(C=C1C(F)(F)F)Cl)C(=O)O
InChI:	InChI=1S/C8H4ClF3O2/c9-6-2-4(7(13)14)1-5(3-6)8(10,11)12/h1-3H,(H,13,14)
InChI Key:	IDLOGBMWOUINGG-UHFFFAOYSA-N
Boiling Point:	262.5 °C at 760 mmHg
Density:	1.523 g/cm³
Solubility:	Soluble in water.
Appearance:	Solid
MDL:	MFCD04115846
LogP:	3.05700

Publication Number	Title	Priority Date
WO-2021068179-A1	Novel heteroaryl-substituted pyrazine derivatives as pesticides	20191011
WO-2021069575-A1	Heteroaryl-substituted pyrazine derivatives as pesticides	20191011
WO-2021069567-A1	Novel heteroaryl-triazole compounds as pesticides	20191009
WO-2021069569-A1	Novel heteroaryl-triazole compounds as pesticides	20191009
WO-2021013719-A1	Novel heteroaryl-triazole compounds as pesticides	20190723

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Related Functional Groups

Carbonyl Compounds

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[113366-46-4]
2-Ethyl-4-methyl-1,3-thiazole-5-carboxylic acid

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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