1-(bromomethyl)-4-(methylsulfanyl)benzene

• ChemBase ID: 141940
• Molecular Formular: C8H9BrS
• Molecular Mass: 217.12606
• Monoisotopic Mass: 215.96083329
• SMILES: CSc1ccc(cc1)CBr
• Canonical SMILES: BrCc1ccc(cc1)SC
• InChI: InChI=1S/C8H9BrS/c1-10-8-4-2-7(6-9)3-5-8/h2-5H,6H2,1H3
• InChIKey: QDLKMRTVELBKFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(bromomethyl)-4-(methylsulfanyl)benzene
• IUPAC Traditional name: 1-(bromomethyl)-4-(methylsulfanyl)benzene
• Synonyms: 4-(Methylthio)benzyl bromide; 4-(甲硫基)溴苄

Database IDs

• CAS Number: 38185-19-2
• MDL Number: MFCD05865196
• PubChem SID: 162236172; 24882692
• PubChem CID: 11367930

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.3742003
• LogD (pH = 7.4): 3.3742003
• Log P: 3.3742003
• Molar Refractivity: 51.6673 cm^3
• Polarizability: 19.678228 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 43-47 °C(lit.)
• Flash Point: >110 °C; >230 °F

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 2923
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34-43
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H314-H317
• GHS Precautionary statements: P280-P301 + P310-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 2923 8/PG 2

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C8H9BrS

DETAILS

Sigma Aldrich - 634816

Packaging
1, 5 g in glass bottle