3-(2,3,4-trifluorophenyl)prop-2-enoic acid

• ChemBase ID: 8205
• Molecular Formular: C9H5F3O2
• Molecular Mass: 202.1300096
• Monoisotopic Mass: 202.02416406
• SMILES: C(=C\c1c(c(c(cc1)F)F)F)/C(=O)O
• Canonical SMILES: OC(=O)/C=C/c1ccc(c(c1F)F)F
• InChI: InChI=1S/C9H5F3O2/c10-6-3-1-5(2-4-7(13)14)8(11)9(6)12/h1-4H,(H,13,14)/b4-2+
• InChIKey: AYDLBRHSHLRVAH-DUXPYHPUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3,4-trifluorophenyl)prop-2-enoic acid; (2E)-3-(2,3,4-trifluorophenyl)prop-2-enoic acid
• IUPAC Traditional name: 3-(2,3,4-trifluorophenyl)prop-2-enoic acid; (2E)-3-(2,3,4-trifluorophenyl)prop-2-enoic acid
• Synonyms: 3-(2,3,4-Trifluorophenyl)acrylic acid; 3-(2,3,4-Trifluorophenyl)prop-2-enoic acid; 2,3,4-Trifluorocinnamic acid 98%; 2,3,4-Trifluorocinnamic acid; 2,3,4-Trifluorocinnamic acid; 2,3,4-三氟肉桂酸

Database IDs

• CAS Number: 207742-85-6
• MDL Number: MFCD00083552
• PubChem SID: 160971512
• PubChem CID: 5708774

CALCULATED PROPERTIES

• Acid pKa: 3.175181
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.26362002
• LogD (pH = 7.4): -0.885515
• Log P: 2.564192
• Molar Refractivity: 43.7091 cm^3
• Polarizability: 15.553693 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175-178 °C(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• TSCA Listed: false

Product Information

• Purity: 99%
• Linear Formula: F3C6H2CH=CHCO2H

DETAILS

Sigma Aldrich - 418382

包装
250 mg in glass bottle