1-chloro-2-methanesulfonylbenzene

• ChemBase ID: 91305
• Molecular Formular: C7H7ClO2S
• Molecular Mass: 190.64728
• Monoisotopic Mass: 189.98552814
• SMILES: S(=O)(=O)(c1ccccc1Cl)C
• Canonical SMILES: Clc1ccccc1S(=O)(=O)C
• InChI: InChI=1S/C7H7ClO2S/c1-11(9,10)7-5-3-2-4-6(7)8/h2-5H,1H3
• InChIKey: NXARIPVZOXXAAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-2-methanesulfonylbenzene
• IUPAC Traditional name: 1-chloro-2-methanesulfonylbenzene
• Synonyms: 1-Chloro-2-(methylsulphonyl)benzene; 2-Chlorophenyl methyl sulphone 99%; 1-Chloro-2-(methylsulfonyl)benzene; 2-Chlorphenyl-methylsulfon; 1-Chloro-2-(methylsulfonyl)benzene; 2-Chlorophenyl methyl sulfone; 1-氯-2-(甲基磺酰基)苯; 2-氯苯基甲基砜

Database IDs

• CAS Number: 17482-05-2
• MDL Number: MFCD00804845
• PubChem SID: 162078009; 24885039
• PubChem CID: 2757822

CALCULATED PROPERTIES

• Acid pKa: 19.614136
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4175991
• LogD (pH = 7.4): 1.4175991
• Log P: 1.4175991
• Molar Refractivity: 44.8664 cm^3
• Polarizability: 18.244623 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90-94 °C; 91.5-92.5°C

Safety Information

• Storage Warning: Harmful/Corrosive
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-41
• Safety Statements: 26-36/39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H318
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 97%
• Empirical Formula (Hill Notation): C7H7ClO2S

DETAILS

Sigma Aldrich - 669342

Packaging
1, 10 g in glass bottle