5-(3-(Trifluoromethyl)phenyl)-2-furoic acid

HCID 688281

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 54022-99-0
Standard SMILES: O=C(O)c1ccc(-c2cccc(C(F)(F)F)c2)o1
InChIKey: ADRFTNFHVKVATK-UHFFFAOYSA-N
Molecular formula: C12H7F3O3
Average molar mass: 256.18 g/mol
Monoisotopic mass: 256.03472874

Names & identifiers

Preferred name: 5-(3-(Trifluoromethyl)phenyl)-2-furoic acid
IUPAC: 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylic acid
English name: 5-[3-(TRIFLUOROMETHYL)PHENYL]-2-FUROIC ACID
Molecular formula: C12H7F3O3
Molecular weight: 256.18

Names & synonyms

5-[3-(Trifluoromethyl)phenyl]-2-furoic acid5-(3-(Trifluoromethyl)phenyl)-2-furoic acidRefChem:529749622-922-854022-99-05-(3-(Trifluoromethyl)phenyl)furan-2-carboxylic acid5-[3-(trifluoromethyl)phenyl]furan-2-carboxylic acid5-(3-Trifluoromethylphenyl)furan-2-carboxylic acidMFCD002742445-(3-Trifluoromethyl)phenyl)- 2-furoic acidSCHEMBL1222870CHEMBL3924359

Show more names

AKOS BAR-0165ASISCHEM Z24390TIMTEC-BB SBB005961RARECHEM AL BE 08085-[3-(Trifluoromethyl)phenyl]-2-furoic acid 95%5-[3-(trifluoromethyl)phenyl]-2-furancarboxylate5-[3-(TRIFLUOROMETHYL)PHENYL]-2-FURANCARBOXYLIC ACID5-(3-TRIFLUOROMETHYL-PHENYL)-FURAN-2-CARBOXYLIC ACID2-Furancarboxylic acid, 5-[3-(trifluoromethyl)phenyl]-

DTXSID60350856HMS1754K05BBL005496EBC-14701SBB005961STK135080AKOS0001170435-(3-trifluoromethylphenyl)furoic acid

Database identifiers

CAS: 54022-99-0
PubChem CID: 688281
DTXSID: DTXSID60350856
ChEMBL: CHEMBL3924359
EC Number: 622-922-8
Nikkaji: J2.099.242E

Properties

Computed structural properties

XLogP: 3.4
Topological polar surface area: 50.4 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 6
Rotatable bonds: 2
Heavy atoms: 18
Formal charge: 0
Complexity: 316

Physicochemical properties

Melting point: 199 · 199-205 °C(lit.)
Boiling point: 367.3 · 367.3±42.0 °C(Predicted)
Density: 1.395 · 1.395±0.06 g/cm3(Predicted)
pka: 3 · 3.00±0.10(Predicted)
InChI: 1S/C12H7F3O3/c13-12(14,15)8-3-1-2-7(6-8)9-4-5-10(18-9)11(16)17/h1-6H,(H,16,17)
InChIKey: ADRFTNFHVKVATK-UHFFFAOYSA-N
SMILES: OC(=O)c1ccc(o1)-c2cccc(c2)C(F)(F)F
CAS DataBase Reference: 54022 · 54022-99-0(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
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
WGK Germany: 3 · 3
Hazard Note: Irritant
HS Code: 2932190090 · 2932190090
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 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.