(2-methanesulfonylphenyl)methanamine hydrochloride

• ChemBase ID: 140948
• Molecular Formular: C8H12ClNO2S
• Molecular Mass: 221.70438
• Monoisotopic Mass: 221.02772731
• SMILES: CS(=O)(=O)c1ccccc1CN.Cl
• Canonical SMILES: NCc1ccccc1S(=O)(=O)C.Cl
• InChI: InChI=1S/C8H11NO2S.ClH/c1-12(10,11)8-5-3-2-4-7(8)6-9;/h2-5H,6,9H2,1H3;1H
• InChIKey: ITWDFVUNCISBDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-methanesulfonylphenyl)methanamine hydrochloride
• IUPAC Traditional name: (2-methanesulfonylphenyl)methanamine hydrochloride
• Synonyms: 2-(Methanesulfonyl)benzylamine hydrochloride; 2-(甲磺酰基)苄胺盐酸盐

Database IDs

• CAS Number: 342816-14-2
• MDL Number: MFCD09265119
• PubChem SID: 24885429; 162235185
• PubChem CID: 16218334

CALCULATED PROPERTIES

• Acid pKa: 19.6757
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.5978138
• LogD (pH = 7.4): -0.9244686
• Log P: -0.060677204
• Molar Refractivity: 48.535 cm^3
• Polarizability: 19.670313 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239-243 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: C8H11NO2S · HCl

DETAILS

Sigma Aldrich - 678430

Packaging
500 mg in glass bottle