2-bromo-3-octylthiophene

• ChemBase ID: 142976
• Molecular Formular: C12H19BrS
• Molecular Mass: 275.24826
• Monoisotopic Mass: 274.03908361
• SMILES: CCCCCCCCc1ccsc1Br
• Canonical SMILES: CCCCCCCCc1ccsc1Br
• InChI: InChI=1S/C12H19BrS/c1-2-3-4-5-6-7-8-11-9-10-14-12(11)13/h9-10H,2-8H2,1H3
• InChIKey: ISONQKSIWXLJOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-3-octylthiophene
• IUPAC Traditional name: 2-bromo-3-octylthiophene
• Synonyms: 2-Bromo-3-octylthiophene; 2-Bromo-3-octylthiophene; 2-溴-3-辛基噻吩

Database IDs

• CAS Number: 145543-83-5
• MDL Number: MFCD13193238
• PubChem SID: 162237202
• PubChem CID: 10754854

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.3138385
• LogD (pH = 7.4): 6.3138385
• Log P: 6.3138385
• Molar Refractivity: 67.1947 cm^3
• Polarizability: 26.388609 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: >110 °C; >230 °F
• Density: 1.206 g/mL at 25 °C
• Refractive Index: n20/D 1.521

Safety Information

• German water hazard class: 3

Product Information

• Purity: 95+%; 97%
• Empirical Formula (Hill Notation): C12H19BrS

DETAILS

Sigma Aldrich - 714550

Packaging
5 g in glass bottle