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

• ChemBase ID: 230739
• Molecular Formular: C11H10F2O4
• Molecular Mass: 244.1915064
• Monoisotopic Mass: 244.05471524
• SMILES: c1(OC(F)F)c(cc(/C=C/C(=O)O)cc1)OC
• Canonical SMILES: COc1cc(/C=C/C(=O)O)ccc1OC(F)F
• InChI: InChI=1S/C11H10F2O4/c1-16-9-6-7(3-5-10(14)15)2-4-8(9)17-11(12)13/h2-6,11H,1H3,(H,14,15)/b5-3+
• InChIKey: WLTUXAUWAGSABF-HWKANZROSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01794575
• PubChem SID: 164286649
• PubChem CID: 1532711

CALCULATED PROPERTIES

• Acid pKa: 3.8419714
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0858325
• LogD (pH = 7.4): -0.49510148
• Log P: 2.747502
• Molar Refractivity: 55.9952 cm^3
• Polarizability: 20.877943 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.343

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%