CAS 328-68-7 3-Amino-5-(trifluoromethyl)benzoic acid (HCID 609556)

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Basic information

CAS: 328-68-7
Standard SMILES: Nc1cc(C(=O)O)cc(C(F)(F)F)c1
InChIKey: WBTHOSZMTIPJLR-UHFFFAOYSA-N
Molecular formula: C8H6F3NO2
Average molar mass: 205.13 g/mol
Monoisotopic mass: 205.03506309

Names & identifiers

Preferred name: 3-Amino-5-(trifluoromethyl)benzoic acid
IUPAC: 3-amino-5-(trifluoromethyl)benzoic acid
English name: 3-Amino-5-(trifluoromethyl)benzoic acid
Molecular formula: C8H6F3NO2
Molecular weight: 205.13

Names & synonyms

3-Amino-5-(trifluoromethyl)benzoic acid328-68-7DTXSID30346089RefChem:92921DTXCID70297162624-414-1MFCD002366413-Amino-5-(trifluoromethyl)benzoicacidCK2233AKOS005216893AB05399SY057145

Show more names

BUTTPARK 25\01-233-Amino-5-(trifluoromethyl)benzoicacid97%3-Amino-5-(trifluoromethyl)benzoic acid 97%3-Amino-5-(trifluoromethyl)benzoic Acid >3-Amino-5-(trifluoromethyl)benzoic acid USP/EP/BP3-Amino-5-carboxybenzotrifluoride, 3-Carboxy-5-(trifluoromethyl)aniline

3-Amino-5-(trifluoromethyl)-benzoic acidEN300-52979Z7644732523-Amino-5-(trifluoroemthyl)benzoic acid3-Amino-5-trifluoromethylbenzoic acidBenzoic acid, 3-amino-5-(trifluoromethyl)-AM82988BB 0257433

Database identifiers

CAS: 328-68-7
PubChem CID: 609556
DTXSID: DTXSID30346089
ChEMBL: CHEMBL4991837
EC Number: 624-414-1

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: 141 · 141-146 °C(lit.)
Boiling point: 331.9 · 331.9±42.0 °C(Predicted)
Density: 1.489 · 1.489±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
form: powder to crystal
pka: 3.93 · 3.93±0.10(Predicted)
color: Light yellow to Yellow to Orange
Major Application: peptide synthesis
InChI: 1S/C8H6F3NO2/c9-8(10,11)5-1-4(7(13)14)2-6(12)3-5/h1-3H,12H2,(H,13,14)
InChIKey: WBTHOSZMTIPJLR-UHFFFAOYSA-N
SMILES: Nc1cc(cc(c1)C(F)(F)F)C(O)=O
CAS DataBase Reference: 328 · 328-68-7(CAS DataBase Reference)
UNSPSC Code: 12352106 · 12352106
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/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 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.