2-chloro-3-methylaniline

• ChemBase ID: 285210
• Molecular Formular: C7H8ClN
• Molecular Mass: 141.59812
• Monoisotopic Mass: 141.03452694
• SMILES: c1(c(N)cccc1C)Cl
• Canonical SMILES: Clc1c(C)cccc1N
• InChI: InChI=1S/C7H8ClN/c1-5-3-2-4-6(9)7(5)8/h2-4H,9H2,1H3
• InChIKey: RQRKMXABSUYQBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-methylaniline
• IUPAC Traditional name: 2-chloro-3-methylaniline
• Synonyms: 2-chloro-3-methylaniline

Database IDs

• MDL Number: MFCD11113332
• PubChem SID: 180670741
• PubChem CID: 11412438

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2600894
• LogD (pH = 7.4): 2.2617645
• Log P: 2.261786
• Molar Refractivity: 40.6044 cm^3
• Polarizability: 15.095261 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.407

Product Information

• Purity: 95%