Floctafenic acid

HCID 37541CAS 36783-34-3

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Basic information

Standard SMILES: O=C(O)c1ccccc1Nc1ccnc2c(C(F)(F)F)cccc12
InChIKey: RGUIKQRAZCQMBM-UHFFFAOYSA-N
Molecular formula: C17H11F3N2O2
Average molar mass: 332.28 g/mol
Monoisotopic mass: 332.07726225

Overview

structure given in first source

Names & identifiers

Preferred name: Floctafenic acid
IUPAC: 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid
English name: floctafenic acid
Molecular formula: C17H11F3N2O2
Molecular weight: 332.28

Names & synonyms

Floctafenic acid36783-34-3K9D19L5WTVDTXSID60190254Benzoic acid, 2-((8-(trifluoromethyl)-4-quinolinyl)amino)-RefChem:140712DTXCID70112745807-265-92-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoic acidMFCD184295572-{[8-(TRIFLUOROMETHYL)QUINOLIN-4-YL]AMINO}BENZOIC ACIDUNII-K9D19L5WTV

Show more names

2-[[8-(TrifluoroMethyl)-4-quinolinyl]aMino]benzoic AcidBenzoic acid, 2-[[8-(trifluoromethyl)-4-quinolinyl]amino]-

2-{[8-(trifluoromethyl)-4-quinolinyl]amino}benzoic acidFloctafenicacid2-((8-(TRIFLUOROMETHYL)-4-QUINOLINYL)AMINO)BENZOIC ACIDSCHEMBL35016772-[[8-(trifluoromethyl)-4-quinolyl]amino]benzoic acidAKOS024255728SS-4701DB-226986

Database identifiers

CAS: 36783-34-3
PubChem CID: 37541
DTXSID: DTXSID60190254
UNII: K9D19L5WTV
EC Number: 807-265-9
Nikkaji: J900.918C

Properties

Computed structural properties

XLogP: 4.7
Topological polar surface area: 62.2 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 7
Rotatable bonds: 3
Heavy atoms: 24
Formal charge: 0
Complexity: 458

Physicochemical properties

Melting point: 238 · 238-240°C
Boiling point: 461.1 · 461.1±45.0 °C(Predicted)
Density: 1.451 · 1.451±0.06 g/cm3(Predicted)
storage temp.: Refrigerator
solubility: DMSO (Slightly), Methanol (Slightly)
pka: 3.46 · 3.46±0.36(Predicted)
form: Solid
color: Yellow
FDA UNII: 9 D19L5WTV · K9D19L5WTV
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H312-H332
Precautionary statements: 280 · P280-P302+P352-P312-P322-P363-P501-P264-P270-P301+P312-P330-P501-P261-P271-P304+P340-P312

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H312-H332
Precautionary statements: P280-P302+P352-P312-P322-P363-P501-P264-P270-P301+P312-P330-P501-P261-P271-P304+P340-P312