2,3-dibromo-1-benzothiophene

• ChemBase ID: 142106
• Molecular Formular: C8H4Br2S
• Molecular Mass: 291.99036
• Monoisotopic Mass: 289.84004513
• SMILES: c1ccc2c(c1)c(c(s2)Br)Br
• Canonical SMILES: Brc1c(Br)sc2c1cccc2
• InChI: InChI=1S/C8H4Br2S/c9-7-5-3-1-2-4-6(5)11-8(7)10/h1-4H
• InChIKey: TWZSIAFEFBKCNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dibromo-1-benzothiophene
• IUPAC Traditional name: 2,3-dibromo-1-benzothiophene
• Synonyms: 2,3-Dibromothianaphthene; 2,3-Dibromobenzo[b]thiophene; 2,3-二溴苯并噻吩; 2,3-二溴苯并[b]噻吩

Database IDs

• CAS Number: 6287-82-7
• MDL Number: MFCD06798119
• PubChem SID: 24883530; 162236337
• PubChem CID: 94977

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.552772
• LogD (pH = 7.4): 4.552772
• Log P: 4.552772
• Molar Refractivity: 53.8036 cm^3
• Polarizability: 22.229073 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58-62 °C(lit.)

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25-36
• Safety Statements: 26-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H319-H413
• GHS Precautionary statements: P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C8H4Br2S

DETAILS

Sigma Aldrich - 647373

Packaging
1, 5 g in glass bottle