2-(4-methanesulfonylphenyl)ethan-1-amine hydrochloride

• ChemBase ID: 15005
• Molecular Formular: C9H14ClNO2S
• Molecular Mass: 235.73096
• Monoisotopic Mass: 235.04337737
• SMILES: NCCc1ccc(cc1)S(=O)(=O)C.Cl
• Canonical SMILES: NCCc1ccc(cc1)S(=O)(=O)C.Cl
• InChI: InChI=1S/C9H13NO2S.ClH/c1-13(11,12)9-4-2-8(3-5-9)6-7-10;/h2-5H,6-7,10H2,1H3;1H
• InChIKey: WVEHJGNXMCKZNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methanesulfonylphenyl)ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-(4-methanesulfonylphenyl)ethanamine hydrochloride
• Synonyms: 2-(4-Methylsulfonyl-phenyl)-ethylamine hydrochloride; 2-[4-(Methylsulphonyl)phenyl]ethylamine hydrochloride; 1-(2-Aminoethyl)-4-(methylsulphonyl)benzene hydrochloride; 2-(4-Methylsulphonyl)phenethylamine hydrochloride

Database IDs

• CAS Number: 849020-96-8
• MDL Number: MFCD06245499
• PubChem SID: 160978312
• PubChem CID: 2760956

CALCULATED PROPERTIES

• Acid pKa: 19.712517
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.736671
• LogD (pH = 7.4): -1.6468807
• Log P: 0.227984
• Molar Refractivity: 53.29 cm^3
• Polarizability: 21.435871 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 202-205°C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%