5-[2-(trifluoromethyl)phenyl]furan-2-carboxylic acid

• ChemBase ID: 5395
• Molecular Formular: C12H7F3O3
• Molecular Mass: 256.1773896
• Monoisotopic Mass: 256.03472874
• SMILES: o1c(C(=O)O)ccc1c1c(cccc1)C(F)(F)F
• Canonical SMILES: OC(=O)c1ccc(o1)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C12H7F3O3/c13-12(14,15)8-4-2-1-3-7(8)9-5-6-10(18-9)11(16)17/h1-6H,(H,16,17)
• InChIKey: IJPNRBZMRINMMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(trifluoromethyl)phenyl]furan-2-carboxylic acid
• IUPAC Traditional name: 5-[2-(trifluoromethyl)phenyl]furan-2-carboxylic acid
• Synonyms: 5-[2-(Trifluoromethyl)phenyl]-2-furoic acid; 5-[2-(TRIFLUOROMETHYL)PHENYL]-2-FUROIC ACID; 5-(2-Trifluoromethyl-phenyl)-furan-2-carboxylic acid; 5-[2-(三氟甲基)苯基]-2-糠酸

Database IDs

• CAS Number: 92973-24-5
• MDL Number: MFCD02602847
• PubChem SID: 99444230; 160968824; 24883384
• PubChem CID: 647499

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1336145
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.79675406
• LogD (pH = 7.4): -0.32025838
• Log P: 3.1361504
• Molar Refractivity: 56.6925 cm^3
• Polarizability: 21.643625 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.34
• LOG S: -3.71
• Solubility (Water): 5.04e-02 g/l

PROPERTIES

Physical Property

• Melting Point: 163-167 °C(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25-36/37/38-43
• Safety Statements: 26-36/37
• TSCA Listed: false
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H317-H319-H335
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C12H7F3O3

DETAILS

DrugBank - DB07759

Drug information: experimental

Sigma Aldrich - 645540

Packaging
1, 5 g in glass bottle