(4-methanesulfonylphenyl)methanamine hydrochloride

• ChemBase ID: 10157
• Molecular Formular: C8H12ClNO2S
• Molecular Mass: 221.70438
• Monoisotopic Mass: 221.02772731
• SMILES: S(=O)(=O)(c1ccc(cc1)CN)C.Cl
• Canonical SMILES: NCc1ccc(cc1)S(=O)(=O)C.Cl
• InChI: InChI=1S/C8H11NO2S.ClH/c1-12(10,11)8-4-2-7(6-9)3-5-8;/h2-5H,6,9H2,1H3;1H
• InChIKey: NRXMOYDZMKXKMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-methanesulfonylphenyl)methanamine hydrochloride
• IUPAC Traditional name: (4-methanesulfonylphenyl)methanamine hydrochloride
• Synonyms: 4-(Aminomethyl)phenyl methyl sulphone hydrochloride; 4-(Methylsulphonyl)benzylamine hydrochloride; 1-[4-(methylsulfonyl)phenyl]methanamine hydrochloride; 4-(Methylsulfonyl)benzylamine HCl; 4-Methylsulfonylbenzylamine hydrochloride

Database IDs

• CAS Number: 98593-51-2; 4393-16-2
• MDL Number: MFCD00216491
• PubChem SID: 160973464
• PubChem CID: 2729269

CALCULATED PROPERTIES

• Acid pKa: 19.698082
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.932365
• LogD (pH = 7.4): -1.5420142
• Log P: -0.060677204
• Molar Refractivity: 48.535 cm^3
• Polarizability: 19.66993 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 267 - 269°C; 272-274°C
• Hydrophobicity(logP): 0.0

Safety Information

• Storage Warning: Irritant/Air Sensitive/Store under Argon
• TSCA Listed: false

Product Information

• Purity: 95%