2-bromo-5-hexylthiophene

• ChemBase ID: 141541
• Molecular Formular: C10H15BrS
• Molecular Mass: 247.1951
• Monoisotopic Mass: 246.00778348
• SMILES: CCCCCCc1ccc(s1)Br
• Canonical SMILES: CCCCCCc1ccc(s1)Br
• InChI: InChI=1S/C10H15BrS/c1-2-3-4-5-6-9-7-8-10(11)12-9/h7-8H,2-6H2,1H3
• InChIKey: LSIYDKGTGHFTFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-hexylthiophene
• IUPAC Traditional name: 2-bromo-5-hexylthiophene
• Synonyms: 5-Bromo-2-hexylthiophene; 5-溴-2-己基噻吩

Database IDs

• CAS Number: 211737-28-9
• MDL Number: MFCD10000906
• PubChem SID: 162235775
• PubChem CID: 10562418

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.5571404
• LogD (pH = 7.4): 5.5571404
• Log P: 5.5571404
• Molar Refractivity: 57.9308 cm^3
• Polarizability: 22.741327 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Density: 1.231 g/mL at 25 °C
• Refractive Index: n20/D 1.529

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25-41
• Safety Statements: 26-39-45
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H318-H413
• GHS Precautionary statements: P280-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2810 6.1/PG 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C10H15BrS

DETAILS

Sigma Aldrich - 694258

Packaging
1 g in glass bottle