2-chloro-6-fluoro-3-methylaniline

• ChemBase ID: 296169
• Molecular Formular: C7H7ClFN
• Molecular Mass: 159.5885832
• Monoisotopic Mass: 159.02510513
• SMILES: Cc1ccc(c(c1Cl)N)F
• Canonical SMILES: Fc1ccc(c(c1N)Cl)C
• InChI: InChI=1S/C7H7ClFN/c1-4-2-3-5(9)7(10)6(4)8/h2-3H,10H2,1H3
• InChIKey: ZEDOBEHSBNTVKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-fluoro-3-methylaniline
• IUPAC Traditional name: 2-chloro-6-fluoro-3-methylaniline
• Synonyms: 2-Chloro-6-fluoro-m-toluidine; 2-Chloro-6-fluoro-3-methylaniline; 2-氯-6-氟-3-甲基苯胺

Database IDs

• MDL Number: MFCD06660170
• PubChem SID: 180681700
• PubChem CID: 17750754

CALCULATED PROPERTIES

• Acid pKa: 16.396193
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4044602
• LogD (pH = 7.4): 2.4044876
• Log P: 2.4044878
• Molar Refractivity: 40.8208 cm^3
• Polarizability: 14.822051 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.5490

Safety Information

• European Hazard Symbols: X
• Risk Statements: 20/21/22-36/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H311-H332-H315-H319
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P361-P405-P501A

Product Information

• Purity: 97%