3-bromo-1-benzothiophene-2-carbaldehyde

• ChemBase ID: 144477
• Molecular Formular: C9H5BrOS
• Molecular Mass: 241.1044
• Monoisotopic Mass: 239.92444778
• SMILES: c1ccc2c(c1)c(c(s2)C=O)Br
• Canonical SMILES: O=Cc1sc2c(c1Br)cccc2
• InChI: InChI=1S/C9H5BrOS/c10-9-6-3-1-2-4-7(6)12-8(9)5-11/h1-5H
• InChIKey: GQUZXULTSUGIRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-1-benzothiophene-2-carbaldehyde
• IUPAC Traditional name: 3-bromo-1-benzothiophene-2-carbaldehyde
• Synonyms: 3-Bromobenzothiophene-2-carboxaldehyde; 3-溴苯并噻吩-2-甲醛

Database IDs

• CAS Number: 10135-00-9
• MDL Number: MFCD00465001
• PubChem SID: 24883837; 162238692
• PubChem CID: 12506014

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.462965
• LogD (pH = 7.4): 3.462965
• Log P: 3.462965
• Molar Refractivity: 53.389 cm^3
• Polarizability: 21.172684 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117-121 °C; 123 °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: 26-36/37-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H319
• 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: 95%
• Empirical Formula (Hill Notation): C9H5BrOS

DETAILS

Sigma Aldrich - 651532

Packaging
1, 5 g in glass bottle