5-(3-(Trifluoromethyl)phenyl)furfural

HCID 721837CAS 52130-30-0

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Basic information

Standard SMILES: O=Cc1ccc(-c2cccc(C(F)(F)F)c2)o1
InChIKey: MRVWKXZQBOFMAW-UHFFFAOYSA-N
Molecular formula: C12H7F3O2
Average molar mass: 240.18 g/mol
Monoisotopic mass: 240.03981395

Names & identifiers

Preferred name: 5-(3-(Trifluoromethyl)phenyl)furfural
IUPAC: 5-[3-(trifluoromethyl)phenyl]furan-2-carbaldehyde
English name: 5-(3-TRIFLUOROMETHYL-PHENYL)-FURAN-2-CARBALDEHYDE
Molecular formula: C12H7F3O2
Molecular weight: 240.18

Names & synonyms

5-[3-(Trifluoromethyl)phenyl]furfural5-(3-(Trifluoromethyl)phenyl)furfuralRefChem:529751624-236-452130-30-05-[3-(trifluoromethyl)phenyl]-2-furaldehyde5-[3-(trifluoromethyl)phenyl]furan-2-carbaldehyde5-(3-(trifluoromethyl)phenyl)furan-2-carbaldehydeMFCD002742415-(3-trifluoromethyl-phenyl)-furan-2-carbaldehyde2-Furancarboxaldehyde, 5-[3-(trifluoromethyl)phenyl]-5-(3-trifluoromethylphenyl)furan-2-carboxaldehyde

Show more names

AKOS BAR-0571ASISCHEM N16488TIMTEC-BB SBB0073617-Methyl-1,10-phenanthroline5-[3-(Trifluoromethyl)phenyl]furfural 97%5-(3-(TRIFLUOROMETHYL)PHENYL)FURFURAL, 9 7%

5-[3-(Trifluoromethyl)phenyl]furan-2-carboxaldehydeorb3022548SCHEMBL1199113SCHEMBL2323764CHEMBL4444798DTXSID80352256TPL0524ALBB-024942

Database identifiers

CAS: 52130-30-0
PubChem CID: 721837
DTXSID: DTXSID80352256
ChEMBL: CHEMBL4444798
EC Number: 624-236-4
Nikkaji: J1.553.908I

Properties

Computed structural properties

XLogP: 3.3
Topological polar surface area: 30.2 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 5
Rotatable bonds: 2
Heavy atoms: 17
Formal charge: 0
Complexity: 277

Physicochemical properties

Melting point: 64 · 64-66 °C(lit.)
Boiling point: 326.2 · 326.2±42.0 °C(Predicted)
Density: 1.314 · 1.314±0.06 g/cm3(Predicted)
InChI: 1S/C12H7F3O2/c13-12(14,15)9-3-1-2-8(6-9)11-5-4-10(7-16)17-11/h1-7H
InChIKey: MRVWKXZQBOFMAW-UHFFFAOYSA-N
SMILES: FC(F)(F)c1cccc(c1)-c2ccc(C=O)o2
CAS DataBase Reference: 52130 · 52130-30-0(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
HazardClass: IRRITANT
HS Code: 2932190090 · 2932190090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3