5-methanesulfonyl-2,4-dimethylaniline

• ChemBase ID: 12256
• Molecular Formular: C9H13NO2S
• Molecular Mass: 199.27002
• Monoisotopic Mass: 199.06669966
• SMILES: Nc1c(cc(c(c1)S(=O)(=O)C)C)C
• Canonical SMILES: Cc1cc(C)c(cc1S(=O)(=O)C)N
• InChI: InChI=1S/C9H13NO2S/c1-6-4-7(2)9(5-8(6)10)13(3,11)12/h4-5H,10H2,1-3H3
• InChIKey: RPXUEHXANDRWAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methanesulfonyl-2,4-dimethylaniline
• IUPAC Traditional name: 5-methanesulfonyl-2,4-dimethylaniline
• Synonyms: 2,4-Dimethyl-5-(methylsulphonyl)aniline; 2,4-Dimethyl-5-(methylsulfonyl)aniline

Database IDs

• CAS Number: 849035-63-8
• MDL Number: MFCD04037922
• PubChem SID: 160975563
• PubChem CID: 2761053

CALCULATED PROPERTIES

• Acid pKa: 19.720524
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0102857
• LogD (pH = 7.4): 1.0114563
• Log P: 1.0114712
• Molar Refractivity: 54.8444 cm^3
• Polarizability: 20.98238 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112-115°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%