3-chloro-2-methanesulfinylaniline

• ChemBase ID: 285889
• Molecular Formular: C7H8ClNOS
• Molecular Mass: 189.66252
• Monoisotopic Mass: 189.00151256
• SMILES: c1(S(=O)C)c(N)cccc1Cl
• Canonical SMILES: CS(=O)c1c(N)cccc1Cl
• InChI: InChI=1S/C7H8ClNOS/c1-11(10)7-5(8)3-2-4-6(7)9/h2-4H,9H2,1H3
• InChIKey: GTVNMFWKFIBXJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21602658
• PubChem SID: 180671420
• PubChem CID: 71874472

CALCULATED PROPERTIES

• Acid pKa: 19.263155
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.48167315
• LogD (pH = 7.4): 0.48177785
• Log P: 0.4817792
• Molar Refractivity: 49.9248 cm^3
• Polarizability: 18.809128 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107 - 109°C
• Hydrophobicity(logP): 0.827

Product Information

• Purity: 95%