(2E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoic acid

• ChemBase ID: 231477
• Molecular Formular: C10H8F2O3
• Molecular Mass: 214.1655264
• Monoisotopic Mass: 214.04415056
• SMILES: C(=O)(/C=C/c1ccc(OC(F)F)cc1)O
• Canonical SMILES: FC(Oc1ccc(cc1)/C=C/C(=O)O)F
• InChI: InChI=1S/C10H8F2O3/c11-10(12)15-8-4-1-7(2-5-8)3-6-9(13)14/h1-6,10H,(H,13,14)/b6-3+
• InChIKey: OWLKYWTYLFJOGX-ZZXKWVIFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoic acid
• Synonyms: 3-(4-Difluoromethoxy-phenyl)-acrylic acid; 4-(Difluoromethoxy)cinnamic acid, JRD; 4-(二氟甲氧基)肉桂酸, JRD

Database IDs

• MDL Number: MFCD01222822
• PubChem SID: 164287387
• PubChem CID: 703938

CALCULATED PROPERTIES

• Acid pKa: 3.9152408
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3141646
• LogD (pH = 7.4): -0.30047736
• Log P: 2.9051733
• Molar Refractivity: 49.532 cm^3
• Polarizability: 18.312405 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182 - 184°C
• Hydrophobicity(logP): 2.604

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: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 97%