3-Amino-4-(trifluoromethyl)benzoic acid - CAS 125483-00-3

Catalog:	BB006127
Product Name:	3-Amino-4-(trifluoromethyl)benzoic acid
CAS:	125483-00-3
Synonyms:	Benzoic acid, 3-amino-4-(trifluoromethyl)-; 3-Amino-4-trifluoromethylbenzoic acid

Technical Data

Safety and Hazards

Patents

Computed Properties

IUPAC Name:	3-amino-4-(trifluoromethyl)benzoic acid
Molecular Weight:	205.13
Molecular Formula:	C8H6F3NO2
Canonical SMILES:	C1=CC(=C(C=C1C(=O)O)N)C(F)(F)F
InChI:	InChI=1S/C8H6F3NO2/c9-8(10,11)5-2-1-4(7(13)14)3-6(5)12/h1-3H,12H2,(H,13,14)
InChI Key:	RVYKHFGOJJKVNB-UHFFFAOYSA-N
Boiling Point:	325.4±42.0°C at 760 mmHg
Melting Point:	203-205°C
Purity:	≥95%
Density:	1.489±0.06 g/cm3
Appearance:	Off-white to Cream Powder
Storage:	Store at 2-8°C under inert gas (nitrogen or Argon)
MDL:	MFCD07784307
LogP:	2.56700

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Related Functional Groups

Carbonyl Compounds

[1427004-19-0]
DBCO-PEG4-NHS ester
[959574-98-2]
(3-Phenyl-1H-pyrazol-1-yl)acetic acid
[1018141-88-2]
1-(2-Cyanoethyl)-3-methyl-6-phenyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
[956439-56-8]
1-(Carboxymethyl)-3-nitro-1H-pyrazole-5-carboxylic acid
[70912-52-6]
1,3-Dioxane-4,6-dione,2,2-dimethyl-5-(2-pyrrolidinylidene)-
[957292-12-5]
2-(3-Cyclopropyl-1H-pyrazol-1-yl)acetic acid

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:	205.03506292
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	6
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	205.03506292
Rotatable Bond Count:	1
Topological Polar Surface Area:	63.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.7