2-bromo-3-(bromomethyl)thiophene

• ChemBase ID: 141096
• Molecular Formular: C5H4Br2S
• Molecular Mass: 255.95826
• Monoisotopic Mass: 253.84004513
• SMILES: c1csc(c1CBr)Br
• Canonical SMILES: BrCc1ccsc1Br
• InChI: InChI=1S/C5H4Br2S/c6-3-4-1-2-8-5(4)7/h1-2H,3H2
• InChIKey: ZPWPMAAPQZXPDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-3-(bromomethyl)thiophene
• IUPAC Traditional name: 2-bromo-3-(bromomethyl)thiophene
• Synonyms: 2-Bromo-3-(bromomethyl)thiophene; 2-溴-3-(溴甲基)噻吩

Database IDs

• CAS Number: 40032-76-6
• MDL Number: MFCD02180908
• PubChem SID: 162235331
• PubChem CID: 2735537

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.4611738
• LogD (pH = 7.4): 3.4611738
• Log P: 3.4611738
• Molar Refractivity: 42.7969 cm^3
• Polarizability: 16.819956 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.967 g/mL at 25 °C
• Refractive Index: n20/D 1.638

Safety Information

• European Hazard Symbols: Corrosive (C)
• German water hazard class: 3
• Risk Statements: 22-34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-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

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C5H4Br2S

DETAILS

Sigma Aldrich - 692069

Packaging
5 g in glass bottle