1-[(benzenesulfonyl)methyl]-2-(bromomethyl)benzene

• ChemBase ID: 81893
• Molecular Formular: C14H13BrO2S
• Molecular Mass: 325.22082
• Monoisotopic Mass: 323.98196266
• SMILES: S(=O)(=O)(c1ccccc1)Cc1c(cccc1)CBr
• Canonical SMILES: BrCc1ccccc1CS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C14H13BrO2S/c15-10-12-6-4-5-7-13(12)11-18(16,17)14-8-2-1-3-9-14/h1-9H,10-11H2
• InChIKey: SYNKYJKCQBVGSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(benzenesulfonyl)methyl]-2-(bromomethyl)benzene
• IUPAC Traditional name: 1-[(benzenesulfonyl)methyl]-2-(bromomethyl)benzene
• Synonyms: 1-(Bromomethyl)-2-[(phenylsulphonyl)methyl]benzene; 2-[(Phenylsulphonyl)methyl]benzyl bromide 97%; 1-Bromomethyl-2-[(phenylsulfonyl)methyl]benzene; 2-[(Phenylsulfonyl)methyl]benzyl bromide; 1-溴甲基-2-[(苯磺酰基)甲基]苯; 2-[(苯磺酰)甲基]苄基溴

Database IDs

• CAS Number: 88116-02-3
• MDL Number: MFCD00007552
• PubChem SID: 162069012; 24858329
• PubChem CID: 603881

CALCULATED PROPERTIES

• Acid pKa: 17.444473
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.462954
• LogD (pH = 7.4): 3.462954
• Log P: 3.462954
• Molar Refractivity: 77.4416 cm^3
• Polarizability: 30.37538 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93-95 °C(lit.); 93-95°C

Safety Information

• Storage Warning: Corrosive
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-27-28-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2

Product Information

• Purity: 97%
• Linear Formula: BrCH2C6H4CH2SO2C6H5

DETAILS

Sigma Aldrich - 304123

Packaging
1, 5 g in glass bottle