(3-methanesulfonylphenyl)methanamine hydrochloride

• ChemBase ID: 14997
• Molecular Formular: C8H12ClNO2S
• Molecular Mass: 221.70438
• Monoisotopic Mass: 221.02772731
• SMILES: NCc1cc(ccc1)S(=O)(=O)C.Cl
• Canonical SMILES: NCc1cccc(c1)S(=O)(=O)C.Cl
• InChI: InChI=1S/C8H11NO2S.ClH/c1-12(10,11)8-4-2-3-7(5-8)6-9;/h2-5H,6,9H2,1H3;1H
• InChIKey: IIWJGYTVYJXGTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-methanesulfonylphenyl)methanamine hydrochloride
• IUPAC Traditional name: (3-methanesulfonylphenyl)methanamine hydrochloride
• Synonyms: 3-(Methylsulfonyl)benzylamine hydrochloride; 3-(Methylsulphonyl)benzylamine hydrochloride

Database IDs

• CAS Number: 387350-81-4
• MDL Number: MFCD09064909
• PubChem SID: 160978304
• PubChem CID: 44717142

CALCULATED PROPERTIES

• Acid pKa: 19.695007
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.8957012
• LogD (pH = 7.4): -1.4400415
• Log P: -0.060677204
• Molar Refractivity: 48.535 cm^3
• Polarizability: 19.66998 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 57-59°C

Safety Information

• Storage Warning: Corrosive; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%