2-bromo-3-dodecylthiophene

• ChemBase ID: 141484
• Molecular Formular: C16H27BrS
• Molecular Mass: 331.35458
• Monoisotopic Mass: 330.10168386
• SMILES: CCCCCCCCCCCCc1ccsc1Br
• Canonical SMILES: CCCCCCCCCCCCc1ccsc1Br
• InChI: InChI=1S/C16H27BrS/c1-2-3-4-5-6-7-8-9-10-11-12-15-13-14-18-16(15)17/h13-14H,2-12H2,1H3
• InChIKey: IMILVTHOOISGRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-3-dodecylthiophene
• IUPAC Traditional name: 2-bromo-3-dodecylthiophene
• Synonyms: 2-Bromo-3-dodecylthiophene; 2-Bromo-3-dodecylthiophene; 2-溴-3-十二烷基噻吩

Database IDs

• CAS Number: 139100-06-4
• MDL Number: MFCD10000891
• PubChem SID: 162235718
• PubChem CID: 10426816

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 8.0921135
• LogD (pH = 7.4): 8.0921135
• Log P: 8.0921135
• Molar Refractivity: 85.5987 cm^3
• Polarizability: 33.71301 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: >110 °C; >230 °F
• Density: 1.105 g/mL at 25 °C
• Refractive Index: n20/D 1.509

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 95+%
• Empirical Formula (Hill Notation): C16H27BrS

DETAILS

Sigma Aldrich - 688312

Packaging
1 g in glass bottle