4-chloro-3-(methanesulfinylmethyl)aniline

• ChemBase ID: 275635
• Molecular Formular: C8H10ClNOS
• Molecular Mass: 203.6891
• Monoisotopic Mass: 203.01716263
• SMILES: c1(CS(=O)C)c(ccc(c1)N)Cl
• Canonical SMILES: CS(=O)Cc1cc(N)ccc1Cl
• InChI: InChI=1S/C8H10ClNOS/c1-12(11)5-6-4-7(10)2-3-8(6)9/h2-4H,5,10H2,1H3
• InChIKey: YREBQFXWFMAFHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-(methanesulfinylmethyl)aniline
• IUPAC Traditional name: 4-chloro-3-(methanesulfinylmethyl)aniline
• Synonyms: 4-chloro-3-(methanesulfinylmethyl)aniline

Database IDs

• MDL Number: MFCD14613631
• PubChem SID: 164331545
• PubChem CID: 54593789

CALCULATED PROPERTIES

• Acid pKa: 18.98931
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.24096599
• LogD (pH = 7.4): 0.24387816
• Log P: 0.24391541
• Molar Refractivity: 54.8154 cm^3
• Polarizability: 20.633623 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 200 - 202°C
• Hydrophobicity(logP): 0.156

Product Information

• Purity: 95%