2-Amino-3-(trifluoromethyl)benzoic acid

HCID 604569

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Basic information

CAS: 313-12-2
Standard SMILES: Nc1c(C(=O)O)cccc1C(F)(F)F
InChIKey: UNLVJVQEDSDPIN-UHFFFAOYSA-N
Molecular formula: C8H6F3NO2
Average molar mass: 205.13 g/mol
Monoisotopic mass: 205.03506309

Names & identifiers

Preferred name: 2-Amino-3-(trifluoromethyl)benzoic acid
IUPAC: 2-amino-3-(trifluoromethyl)benzoic acid
English name: 2-Amino-3-(trifluoromethyl)benzoic acid
Molecular formula: C8H6F3NO2
Molecular weight: 205.13

Names & synonyms

2-Amino-3-(trifluoromethyl)benzoic acid313-12-2DTXSID10345454RefChem:463838DTXCID00296527625-821-73-Trifluoromethylanthranilic acid2-amino-3-trifluoromethylbenzoic acidMFCD00274210Benzoic acid, 2-amino-3-(trifluoromethyl)-2-Amino-3-(Trifluoromethyl)BenzoicAcid2-amino-3-trifluoromethyl-benzoic acid

Show more names

2-Amino-3-(trifL2-AMINO-3-(TRIFLUBUTTPARK 22\07-94RARECHEM AL BO 10463-(TRIFLUOROMETHYL)ANTHRANILIC ACID2-Amino-3-trifluoromethyibenzoic acid-Amino-3-(trifluoromethyl)benzoic acidBenzoic acid,2-amino-3-(trifluoromethyl)-2-Amino-3-(trifluoromethyl)benzoicacid98%

SCHEMBL1581672-amino-trifluoromethyl benzoic acidSBB0528403-trifluoromethyl-2-aminobenzoic acidAKOS0050640012-Amino-3-trifluoromethyl benzoic acidAC-3893CS-W009069

Database identifiers

CAS: 313-12-2
PubChem CID: 604569
DTXSID: DTXSID10345454
EC Number: 625-821-7

Properties

Computed structural properties

XLogP: 2.2
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: 157 · 157-160 °C (lit.)
Boiling point: 296.9 · 296.9±40.0 °C(Predicted)
Density: 1.489 · 1.489±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
form: solid
pka: 4.51 · 4.51±0.10(Predicted)
Appearance: Light yellow to yellow Solid
BRN: 2844022 · 2844022
Major Application: peptide synthesis
InChI: 1S/C8H6F3NO2/c9-8(10,11)5-3-1-2-4(6(5)12)7(13)14/h1-3H,12H2,(H,13,14)
InChIKey: UNLVJVQEDSDPIN-UHFFFAOYSA-N
SMILES: Nc1c(cccc1C(F)(F)F)C(O)=O
CAS DataBase Reference: 313 · 313-12-2(CAS DataBase Reference)
UNSPSC Code: 12352200 · 12352200
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338-P280a-P304+P340-P405-P501a
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36-37
WGK Germany: 3 · 3
Hazard Note: Irritant
HS Code: 29224999 · 29224999
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

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 49 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.