3-(2,2-difluoro-2H-1,3-benzodioxol-5-yl)prop-2-enoic acid

• ChemBase ID: 10178
• Molecular Formular: C10H6F2O4
• Molecular Mass: 228.1490464
• Monoisotopic Mass: 228.02341511
• SMILES: c1(/C=C/C(=O)O)cc2c(cc1)OC(O2)(F)F
• Canonical SMILES: OC(=O)/C=C/c1ccc2c(c1)OC(O2)(F)F
• InChI: InChI=1S/C10H6F2O4/c11-10(12)15-7-3-1-6(2-4-9(13)14)5-8(7)16-10/h1-5H,(H,13,14)/b4-2+
• InChIKey: KODLBMVQFGJDOK-DUXPYHPUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,2-difluoro-2H-1,3-benzodioxol-5-yl)prop-2-enoic acid; (2E)-3-(2,2-difluoro-2H-1,3-benzodioxol-5-yl)prop-2-enoic acid
• IUPAC Traditional name: 3-(2,2-difluoro-1,3-benzodioxol-5-yl)prop-2-enoic acid; (2E)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)prop-2-enoic acid
• Synonyms: (2E)-3-(2,2-Difluoro-1,3-benzodioxol-5-yl)prop-2-enoic acid; trans-3,4-(Difluoromethylenedioxy)cinnamic acid; 5-[(E)-2-Carboxyethenyl]-2,2-difluoro-1,3-benzodioxole; (E)-3-(2,2-Difluoro-1,3-benzodioxol-5-yl)acrylic acid 95%; 3-(2,2-Difluoro-1,3-benzodioxol-5-yl)-(2E)-propenoic acid

Database IDs

• CAS Number: 387350-55-2; 721-13-1
• MDL Number: MFCD00203111
• PubChem SID: 160973485
• PubChem CID: 5708417

CALCULATED PROPERTIES

• Acid pKa: 3.447133
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.109626
• LogD (pH = 7.4): -0.23844694
• Log P: 3.152064
• Molar Refractivity: 46.8967 cm^3
• Polarizability: 18.391838 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176-179°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false

Product Information

• Purity: 97%