3-bromo-1-benzothiophene

• ChemBase ID: 53856
• Molecular Formular: C8H5BrS
• Molecular Mass: 213.0943
• Monoisotopic Mass: 211.92953316
• SMILES: c1(Br)csc2c1cccc2
• Canonical SMILES: Brc1csc2c1cccc2
• InChI: InChI=1S/C8H5BrS/c9-7-5-10-8-4-2-1-3-6(7)8/h1-5H
• InChIKey: SRWDQSRTOOMPMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-1-benzothiophene
• IUPAC Traditional name: 3-bromo-1-benzothiophene
• Synonyms: 3-Bromo-benzo[b]thiophene; 3-Bromo-1-benzothiophene; 3-Bromobenzothiophene; 3-Bromothianaphthene; 3-Bromobenzo[b]thiophene; 3-Bromobenzo[b]thiophene; 3-Bromothianaphthene; 3-溴苯并[b]噻吩; 3-溴苯并噻吩

Database IDs

• CAS Number: 7342-82-7
• MDL Number: MFCD00023009
• PubChem SID: 24872939; 162058619
• PubChem CID: 123250

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.6180232
• LogD (pH = 7.4): 3.6180232
• Log P: 3.6180232
• Molar Refractivity: 47.0209 cm^3
• Polarizability: 19.206537 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 269 °C/752.5 mmHg(lit.); 269°C/752.5mm; 72-74°C/0.27mm
• Flash Point: >110°C; >113 °C; >235.4 °F
• Density: 1.629; 1.629 g/mL at 25 °C(lit.)
• Refractive Index: 1.668; 1.6680; n20/D 1.668(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/38
• Safety Statements: 26-37
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P280-P305+P351+P338-P302+P352-P321-P362-P332+P313
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%; 95+%
• Empirical Formula (Hill Notation): C8H5BrS

DETAILS

Sigma Aldrich - 494976

Packaging
5, 25 mL in glass bottle