1-(chloromethyl)-4-methanesulfonylbenzene

• ChemBase ID: 9750
• Molecular Formular: C8H9ClO2S
• Molecular Mass: 204.67386
• Monoisotopic Mass: 204.00117821
• SMILES: S(=O)(=O)(C)c1ccc(cc1)CCl
• Canonical SMILES: ClCc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C8H9ClO2S/c1-12(10,11)8-4-2-7(6-9)3-5-8/h2-5H,6H2,1H3
• InChIKey: LXPRVXKHIXWBJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(chloromethyl)-4-methanesulfonylbenzene
• IUPAC Traditional name: 1-(chloromethyl)-4-methanesulfonylbenzene
• Synonyms: 4-(Methylsulfonyl)benzyl chloride; P-(Methylsulfonyl)benzyl chloride

Database IDs

• CAS Number: 40517-43-9
• MDL Number: MFCD00079774
• PubChem SID: 160973057
• PubChem CID: 123530

CALCULATED PROPERTIES

• Acid pKa: 19.698084
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4007964
• LogD (pH = 7.4): 1.4007964
• Log P: 1.4007964
• Molar Refractivity: 49.9285 cm^3
• Polarizability: 19.998455 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78-80°C

Safety Information

• Storage Warning: IRRITANT, LACHRYMATOR
• TSCA Listed: false

Product Information

• Purity: 98%