4-chloro-2,6-difluoro-3-methylaniline

• ChemBase ID: 244647
• Molecular Formular: C7H6ClF2N
• Molecular Mass: 177.5790464
• Monoisotopic Mass: 177.01568332
• SMILES: c1(c(c(cc(c1C)Cl)F)N)F
• Canonical SMILES: Fc1cc(Cl)c(c(c1N)F)C
• InChI: InChI=1S/C7H6ClF2N/c1-3-4(8)2-5(9)7(11)6(3)10/h2H,11H2,1H3
• InChIKey: LDVPVNGNTABHRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2,6-difluoro-3-methylaniline
• IUPAC Traditional name: 4-chloro-2,6-difluoro-3-methylaniline
• Synonyms: 4-chloro-2,6-difluoro-3-methylaniline

Database IDs

• MDL Number: MFCD20721259
• PubChem SID: 164300557
• PubChem CID: 71757556

CALCULATED PROPERTIES

• Acid pKa: 14.628553
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5471861
• LogD (pH = 7.4): 2.5471897
• Log P: 2.5471897
• Molar Refractivity: 41.0372 cm^3
• Polarizability: 14.630307 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.665

Product Information

• Purity: 95%