bromomethanesulfonylbenzene

• ChemBase ID: 145502
• Molecular Formular: C7H7BrO2S
• Molecular Mass: 235.09828
• Monoisotopic Mass: 233.93501246
• SMILES: c1ccc(cc1)S(=O)(=O)CBr
• Canonical SMILES: BrCS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C7H7BrO2S/c8-6-11(9,10)7-4-2-1-3-5-7/h1-5H,6H2
• InChIKey: SKIMEKUYIQHJQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bromomethanesulfonylbenzene
• IUPAC Traditional name: bromomethanesulfonylbenzene
• Synonyms: Bromomethyl phenyl sulfone; 溴甲基苯基砜

Database IDs

• CAS Number: 19169-90-5
• MDL Number: MFCD00034033
• PubChem SID: 24860649; 162239707
• PubChem CID: 275696

CALCULATED PROPERTIES

• Acid pKa: 19.108007
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7724197
• LogD (pH = 7.4): 1.7724197
• Log P: 1.7724197
• Molar Refractivity: 47.1357 cm^3
• Polarizability: 19.130259 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 51-53 °C(lit.)
• Flash Point: 113 °C; 235.4 °F

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• 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: 98%
• Linear Formula: C6H5SO2CH2Br

DETAILS

Sigma Aldrich - 339555

Packaging
5 g in glass bottle