1-chloro-4-methanesulfonylbenzene

• ChemBase ID: 70276
• Molecular Formular: C7H7ClO2S
• Molecular Mass: 190.64728
• Monoisotopic Mass: 189.98552814
• SMILES: S(=O)(=O)(C)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C7H7ClO2S/c1-11(9,10)7-4-2-6(8)3-5-7/h2-5H,1H3
• InChIKey: LMCOQDVJBWVNNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-4-methanesulfonylbenzene
• IUPAC Traditional name: 4-methylsulfonylchlorobenzene
• Synonyms: 4-Chlorophenyl methyl sulfone; 4-Chlorophenyl methyl sulfone; 1-Chloro-4-(methylsulphonyl)benzene; 4-Chlorophenyl methyl sulphone 98%; 1-Chloro-4-(methylsulfonyl)benzene; 1-Chloro-4-(methanesulfonyl)benzene; 4-Methanesulfonylchlorobenzene; 4-氯苯基甲基砜

Database IDs

• CAS Number: 98-57-7
• EC Number: 202-682-7
• MDL Number: MFCD00025067
• Beilstein Number: 638281
• PubChem SID: 24878957; 162035999
• PubChem CID: 7395

CALCULATED PROPERTIES

• Acid pKa: 19.698435
• 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: 18.224798 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95-98 °C(lit.); 95-99°C; 96-100°C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• RTECS: WR5730000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38; 22-38
• Safety Statements: 26-28-36/37/39; 36/37
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315; H302-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 95+%; 97%; 98%; 98+%
• Linear Formula: ClC6H4SO2CH3

DETAILS

Sigma Aldrich - 549037

Packaging
25 g in glass bottle