methyl 4-amino-3-(difluoromethoxy)benzoate

• ChemBase ID: 273555
• Molecular Formular: C9H9F2NO3
• Molecular Mass: 217.1694664
• Monoisotopic Mass: 217.05504959
• SMILES: c1(cc(C(=O)OC)ccc1N)OC(F)F
• Canonical SMILES: COC(=O)c1ccc(c(c1)OC(F)F)N
• InChI: InChI=1S/C9H9F2NO3/c1-14-8(13)5-2-3-6(12)7(4-5)15-9(10)11/h2-4,9H,12H2,1H3
• InChIKey: QHNAKUPIZUEQKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-amino-3-(difluoromethoxy)benzoate
• IUPAC Traditional name: methyl 4-amino-3-(difluoromethoxy)benzoate
• Synonyms: methyl 4-amino-3-(difluoromethoxy)benzoate

Database IDs

• MDL Number: MFCD12168763
• PubChem SID: 164329465
• PubChem CID: 43380209

CALCULATED PROPERTIES

• Acid pKa: 19.19964
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9166329
• LogD (pH = 7.4): 1.9168806
• Log P: 1.9168838
• Molar Refractivity: 49.2558 cm^3
• Polarizability: 18.082073 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64 - 66°C
• Hydrophobicity(logP): 2.075

Product Information

• Purity: 95%