4-Amino-3-(trifluoromethyl)benzoic acid

HCID 3254286

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Basic information

CAS: 400-76-0
Standard SMILES: Nc1ccc(C(=O)O)cc1C(F)(F)F
InChIKey: NPPPORJZPNJXNQ-UHFFFAOYSA-N
Molecular formula: C8H6F3NO2
Average molar mass: 205.13 g/mol
Monoisotopic mass: 205.03506292

Names & identifiers

Preferred name: 4-Amino-3-(trifluoromethyl)benzoic acid
IUPAC: 4-amino-3-(trifluoromethyl)benzoic acid
English name: 4-Amino-3-(Trifluoromethyl)Benzoic Acid 3-Trifluoromethyl-4-Aminobenzoic Acid
Molecular formula: C8H6F3NO2
Molecular weight: 205.13

Names & synonyms

4-amino-3-(trifluoromethyl)benzoic acid400-76-0DTXSID90390689RefChem:97725DTXCID90341550630-042-04-Amino-3-trifluoromethylbenzoic acid4-amino-5-trifluoromethylbenzoic acidMFCD034079604-Amino-3-trifluoromethylbenzioc acid4-Amino-3-trifluoromethyl benzoic acid4-Amino-3-(Trifluoromethyl)Benzoic Acid 3-Trifluoromethyl-4-Aminobenzoic Acid

Show more names

3-Trifluoromethyl-4-AminoBenzoicAcid4-AMino-α,α,α-trifluoro-M-toluic Acid4-Amino-3-(trifluoromethyl)benzoic acid 98%

Benzoic acid, 4-amino-3-(trifluoromethyl)-4-Amino-alpha,alpha,alpha-trifluoro-m-toluic Acid;SCHEMBL498590SCHEMBL29518166CL8104SBB064421AKOS0052552784-amino-3-(trifluoromethyl)benzoicacid

Database identifiers

CAS: 400-76-0
PubChem CID: 3254286
DTXSID: DTXSID90390689
EC Number: 630-042-0

Properties

Computed structural properties

XLogP: 1.7
Topological polar surface area: 63.3 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 6
Rotatable bonds: 1
Heavy atoms: 14
Formal charge: 0
Complexity: 229

Physicochemical properties

Melting point: 204 · 204-206°C
Boiling point: 319.1 · 319.1±42.0 °C(Predicted)
Density: 1.489 · 1.489
storage temp.: Sealed in dry,Room Temperature
solubility: DMSO, Methaniol
pka: 4.43 · 4.43±0.10(Predicted)
form: Solid
color: Off-White to Pale Yellow
Sensitive: Air Sensitive
InChI: InChI=1S/C8H6F3NO2/c9-8(10,11)5-3-4(7(13)14)1-2-6(5)12/h1-3H,12H2,(H,13,14)
InChIKey: NPPPORJZPNJXNQ-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=C(N)C(C(F)(F)F)=C1
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Hazard Codes: Xi
HazardClass: IRRITANT
HS Code: 2922290090 · 2922290090

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.