3-[4-(difluoromethoxy)-3-methoxyphenyl]propanoic acid

• ChemBase ID: 296647
• Molecular Formular: C11H12F2O4
• Molecular Mass: 246.2073864
• Monoisotopic Mass: 246.0703653
• SMILES: COc1cc(ccc1OC(F)F)CCC(=O)O
• Canonical SMILES: COc1cc(CCC(=O)O)ccc1OC(F)F
• InChI: InChI=1S/C11H12F2O4/c1-16-9-6-7(3-5-10(14)15)2-4-8(9)17-11(12)13/h2,4,6,11H,3,5H2,1H3,(H,14,15)
• InChIKey: IUDNQNDPGSVOKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(difluoromethoxy)-3-methoxyphenyl]propanoic acid
• IUPAC Traditional name: 3-[4-(difluoromethoxy)-3-methoxyphenyl]propanoic acid
• Synonyms: 3-[4-(Difluoromethoxy)-3-methoxyphenyl]propionic acid, JRD; 3-[4-(二氟甲氧基)-3-甲氧基苯基]丙酸, JRD

Database IDs

• MDL Number: MFCD11519324
• PubChem SID: 180682178
• PubChem CID: 57363117

CALCULATED PROPERTIES

• Acid pKa: 4.0023966
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1597977
• LogD (pH = 7.4): -0.49071515
• Log P: 2.6669786
• Molar Refractivity: 54.9019 cm^3
• Polarizability: 21.068003 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

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: 97%