2-bromo-3-hexylthiophene

• ChemBase ID: 68904
• Molecular Formular: C10H15BrS
• Molecular Mass: 247.1951
• Monoisotopic Mass: 246.00778348
• SMILES: c1(c(ccs1)CCCCCC)Br
• Canonical SMILES: CCCCCCc1ccsc1Br
• InChI: InChI=1S/C10H15BrS/c1-2-3-4-5-6-9-7-8-12-10(9)11/h7-8H,2-6H2,1H3
• InChIKey: XQJNXCHDODCAJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-3-hexylthiophene
• IUPAC Traditional name: 2-bromo-3-hexylthiophene
• Synonyms: 2-Bromo-3-hexylthiophene; 2-Bromo-3-hexylthiophene; 2-溴-3-己基噻吩

Database IDs

• CAS Number: 69249-61-2
• MDL Number: MFCD09907959
• PubChem SID: 162034634
• PubChem CID: 10960141

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.424701
• LogD (pH = 7.4): 5.424701
• Log P: 5.424701
• Molar Refractivity: 57.9927 cm^3
• Polarizability: 22.738552 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: >110 °C; >230 °F
• Density: 1.240 g/mL at 25 °C
• Refractive Index: n20/D 1.529

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Toxic (T)
• UN Number: 2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25
• Safety Statements: 45
• TSCA Listed: false
• 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, 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: 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C10H15BrS

DETAILS

Sigma Aldrich - 691925

Packaging
1, 5 g in glass bottle