1-bromo-2-methanesulfonylbenzene

• ChemBase ID: 21954
• Molecular Formular: C7H7BrO2S
• Molecular Mass: 235.09828
• Monoisotopic Mass: 233.93501246
• SMILES: c1ccc(c(c1)Br)S(=O)(=O)C
• Canonical SMILES: Brc1ccccc1S(=O)(=O)C
• InChI: InChI=1S/C7H7BrO2S/c1-11(9,10)7-5-3-2-4-6(7)8/h2-5H,1H3
• InChIKey: KEBPSJRKAZKUKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-2-methanesulfonylbenzene
• IUPAC Traditional name: 1-bromo-2-methanesulfonylbenzene
• Synonyms: 1-Bromo-2-(methylsulphonyl)benzene; 2-Bromophenyl methyl sulphone 98%; 1-Bromo-2-(methylsulfonyl)benzene; 1-Bromo-2-(methylsulfonyl)benzene; 2-Bromophenyl methyl sulfone; 1-bromo-2-methanesulfonylbenzene; 1-溴-2-(甲磺酰)苯; 2-溴苯甲砜

Database IDs

• CAS Number: 33951-33-6
• MDL Number: MFCD07368924
• PubChem SID: 24885038; 160985261
• PubChem CID: 190318

CALCULATED PROPERTIES

• Acid pKa: 19.628038
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.582307
• LogD (pH = 7.4): 1.582307
• Log P: 1.582307
• Molar Refractivity: 47.6844 cm^3
• Polarizability: 19.215153 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106-110 °C; 106-110°C; 107 - 109°C
• Hydrophobicity(logP): 1.49

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C7H7BrO2S

DETAILS

Sigma Aldrich - 669334

Packaging
1, 10 g in glass bottle