(2E)-3-[3-(difluoromethoxy)phenyl]prop-2-enoic acid

• ChemBase ID: 296799
• Molecular Formular: C10H8F2O3
• Molecular Mass: 214.1655264
• Monoisotopic Mass: 214.04415056
• SMILES: c1cc(cc(c1)OC(F)F)/C=C/C(=O)O
• Canonical SMILES: FC(Oc1cccc(c1)/C=C/C(=O)O)F
• InChI: InChI=1S/C10H8F2O3/c11-10(12)15-8-3-1-2-7(6-8)4-5-9(13)14/h1-6,10H,(H,13,14)/b5-4+
• InChIKey: YAXXERXTVQNNBQ-SNAWJCMRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[3-(difluoromethoxy)phenyl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-[3-(difluoromethoxy)phenyl]prop-2-enoic acid
• Synonyms: 3-(Difluoromethoxy)cinnamic acid, JRD; 3-(二氟甲氧基)肉桂酸, JRD

Database IDs

• MDL Number: MFCD06205319
• PubChem SID: 180682330
• PubChem CID: 22250116

CALCULATED PROPERTIES

• Acid pKa: 3.922983
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3216227
• LogD (pH = 7.4): -0.2963925
• Log P: 2.9051733
• Molar Refractivity: 49.532 cm^3
• Polarizability: 18.313025 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107-109°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P280G-P305+P351+P338

Product Information

• Purity: 97%