3-chloro-4-fluoro-N-methylaniline hydrochloride

• ChemBase ID: 247445
• Molecular Formular: C7H8Cl2FN
• Molecular Mass: 196.0495232
• Monoisotopic Mass: 195.00178284
• SMILES: c1(cc(NC)ccc1F)Cl.Cl
• Canonical SMILES: CNc1ccc(c(c1)Cl)F.Cl
• InChI: InChI=1S/C7H7ClFN.ClH/c1-10-5-2-3-7(9)6(8)4-5;/h2-4,10H,1H3;1H
• InChIKey: STFFUJKEVFUSAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-fluoro-N-methylaniline hydrochloride
• IUPAC Traditional name: 3-chloro-4-fluoro-N-methylaniline hydrochloride
• Synonyms: 3-chloro-4-fluoro-N-methylaniline hydrochloride

Database IDs

• PubChem SID: 164303355
• PubChem CID: 71758224

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1625571
• LogD (pH = 7.4): 2.1923769
• Log P: 2.1927705
• Molar Refractivity: 41.273 cm^3
• Polarizability: 14.912659 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 2.905

Product Information

• Purity: 95%