4-(difluoromethoxy)-3-methoxybenzoic acid

• ChemBase ID: 25011
• Molecular Formular: C9H8F2O4
• Molecular Mass: 218.1542264
• Monoisotopic Mass: 218.03906518
• SMILES: C(=O)(c1cc(c(OC(F)F)cc1)OC)O
• Canonical SMILES: COc1cc(ccc1OC(F)F)C(=O)O
• InChI: InChI=1S/C9H8F2O4/c1-14-7-4-5(8(12)13)2-3-6(7)15-9(10)11/h2-4,9H,1H3,(H,12,13)
• InChIKey: QEZBOPWZULAPBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(difluoromethoxy)-3-methoxybenzoic acid
• IUPAC Traditional name: 4-(difluoromethoxy)-3-methoxybenzoic acid
• Synonyms: 4-(Difluoromethoxy)-3-methoxybenzoic acid; 4-Difluoromethoxy-3-methoxy-benzoic acid; 4-(Difluoromethoxy)-3-methoxybenzoic acid, JRD; 4-(二氟甲氧基)-3-甲氧基苯甲酸, JRD

Database IDs

• MDL Number: MFCD03964657
• PubChem SID: 160988318
• PubChem CID: 2060451

CALCULATED PROPERTIES

• Acid pKa: 4.060112
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.790383
• LogD (pH = 7.4): -0.8813385
• Log P: 2.2422445
• Molar Refractivity: 46.2495 cm^3
• Polarizability: 17.452732 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171 - 173°C
• Hydrophobicity(logP): 2.111

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 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%