3,4-difluoro-2-methoxyaniline

• ChemBase ID: 100350
• Molecular Formular: C7H7F2NO
• Molecular Mass: 159.1333864
• Monoisotopic Mass: 159.04957029
• SMILES: Nc1ccc(c(c1OC)F)F
• Canonical SMILES: COc1c(N)ccc(c1F)F
• InChI: InChI=1S/C7H7F2NO/c1-11-7-5(10)3-2-4(8)6(7)9/h2-3H,10H2,1H3
• InChIKey: OHHHWQYSRANYIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-difluoro-2-methoxyaniline
• IUPAC Traditional name: 3,4-difluoro-2-methoxyaniline
• Synonyms: 2-Amino-5,6-difluoroanisole; 3,4-Difluoro-2-methoxyaniline

Database IDs

• CAS Number: 114076-35-6
• MDL Number: MFCD07368889
• PubChem SID: 162086617
• PubChem CID: 11137425

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2707642
• LogD (pH = 7.4): 1.2720362
• Log P: 1.2720525
• Molar Refractivity: 37.6544 cm^3
• Polarizability: 13.479822 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Keep Cold