(2E)-3-{5-[2-(trifluoromethyl)phenyl]furan-2-yl}prop-2-enoic acid

• ChemBase ID: 95844
• Molecular Formular: C14H9F3O3
• Molecular Mass: 282.2146696
• Monoisotopic Mass: 282.05037881
• SMILES: o1c(ccc1/C=C/C(=O)O)c1c(cccc1)C(F)(F)F
• Canonical SMILES: OC(=O)/C=C/c1ccc(o1)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C14H9F3O3/c15-14(16,17)11-4-2-1-3-10(11)12-7-5-9(20-12)6-8-13(18)19/h1-8H,(H,18,19)
• InChIKey: WWHMEYXWUKCAKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-{5-[2-(trifluoromethyl)phenyl]furan-2-yl}prop-2-enoic acid; 3-{5-[2-(trifluoromethyl)phenyl]furan-2-yl}prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-{5-[2-(trifluoromethyl)phenyl]furan-2-yl}prop-2-enoic acid; 3-{5-[2-(trifluoromethyl)phenyl]furan-2-yl}prop-2-enoic acid
• Synonyms: 3-[5-(2-(Trifluoromethyl)phenyl)furan-2-yl]-acrylic acid, predominantly trans; 3-{5-[2-(trifluoromethyl)phenyl]-2-furyl}acrylic acid; 3-[5-(2-(三氟甲基)苯基)呋喃-2-基]-丙烯酸，主要为反式

Database IDs

• CAS Number: 480425-31-8
• MDL Number: MFCD09998116; MFCD01312566
• PubChem SID: 24881051; 162082493
• PubChem CID: 5709233

CALCULATED PROPERTIES

• Acid pKa: 3.9120352
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0473108
• LogD (pH = 7.4): 0.434076
• Log P: 3.641408
• Molar Refractivity: 66.4382 cm^3
• Polarizability: 25.092808 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157-159 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C14H9F3O3

DETAILS

Sigma Aldrich - 588946

Packaging
1 g in glass bottle