4-(Trifluoromethyl)anthranilic acid

HCID 67869

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Basic information

CAS: 402-13-1
Standard SMILES: Nc1cc(C(F)(F)F)ccc1C(=O)O
InChIKey: NQTLZJODEOHALT-UHFFFAOYSA-N
Molecular formula: C8H6F3NO2
Average molar mass: 205.13 g/mol
Monoisotopic mass: 205.03506309

Names & identifiers

Preferred name: 4-(Trifluoromethyl)anthranilic acid
IUPAC: 2-amino-4-(trifluoromethyl)benzoic acid
English name: 2-AMINO-4-(TRIFLUOROMETHYL)BENZOIC ACID
Molecular formula: C8H6F3NO2
Molecular weight: 205.13

Names & synonyms

2-amino-4-(trifluoromethyl)benzoic acid402-13-14-(Trifluoromethyl)anthranilic acidbenzoic acid, 2-amino-4-(trifluoromethyl)-EINECS 206-937-3DTXSID30193191RefChem:517122DTXCID40115682206-937-3InChI=1/C8H6F3NO2/c9-8(10,11)4-1-2-5(7(13)14)6(12)3-4/h1-3H,12H2,(H,13,142-amino-4-trifluoromethylbenzoic acidMFCD00519334

Show more names

2-aMino-4-(trifluoroMethoxy)benzoic acidBUTTPARK 24\07-91Terbinafine Impurity 402-Amino-4-TrifluoromethylbenzoBenzoic acid,2-aMino-4-(trifluoroMethyl)-2-AMINO-4-TRIFLUOROMETHYLBENZOIC ACID 98%2-Amino-4-(trifluoromethyl)benzoic Acid >

2-Amino-4-(trifluoromethyl)benzoicacid2-amino-4-trifluoromethyl-benzoic acidIFLab1_000253HMS1412L11CK10692-amino-4-trifluoromethylbenaoic acidCS-W007507SB77428

Database identifiers

CAS: 402-13-1
PubChem CID: 67869
DTXSID: DTXSID30193191
ChEMBL: CHEMBL1501276
EC Number: 206-937-3
Nikkaji: J5.720G

Properties

Computed structural properties

XLogP: 2.3
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: 175 · 175-176°C
Boiling point: 296 · 296.0±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: powder to crystalline
pka: 4.43 · 4.43±0.10(Predicted)
color: White to Amber
Sensitive: Air Sensitive
InChI: InChI=1S/C8H6F3NO2/c9-8(10,11)4-1-2-5(7(13)14)6(12)3-4/h1-3H,12H2,(H,13,14)
InChIKey: NQTLZJODEOHALT-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=C(C(F)(F)F)C=C1N
CAS DataBase Reference: 402 · 402-13-1(CAS DataBase Reference)
UNSPSC Code: 12352106 · 12352106
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
target organs: Respiratory system
Hazard Codes: Xi
Risk Statements: 36 · 36-36/37/38
Safety Statements: 26 · 26-36/37/39
WGK Germany: 3 · WGK 3
HazardClass: IRRITANT
HS Code: 29215900 · 29215900
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 6 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

wgk: WGK 3
hs_code: 29215900
risk_code: 36-36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36/37/39
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313