2,5-dibromo-3-cyclohexylthiophene

• ChemBase ID: 147026
• Molecular Formular: C10H12Br2S
• Molecular Mass: 324.07528
• Monoisotopic Mass: 321.90264538
• SMILES: c1c(c(sc1Br)Br)C1CCCCC1
• Canonical SMILES: Brc1sc(cc1C1CCCCC1)Br
• InChI: InChI=1S/C10H12Br2S/c11-9-6-8(10(12)13-9)7-4-2-1-3-5-7/h6-7H,1-5H2
• InChIKey: GQDHHQWPBULMEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dibromo-3-cyclohexylthiophene
• IUPAC Traditional name: 2,5-dibromo-3-cyclohexylthiophene
• Synonyms: 2,5-Dibromo-3-cyclohexylthiophene; 2,5-二溴-3-环己基噻吩

Database IDs

• CAS Number: 302912-44-3
• MDL Number: MFCD02683539
• PubChem SID: 162241218; 24874491
• PubChem CID: 3341004

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.7381744
• LogD (pH = 7.4): 5.7381744
• Log P: 5.7381744
• Molar Refractivity: 62.9208 cm^3
• Polarizability: 25.083311 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 296 °C(lit.)
• Flash Point: 110 °C; 230 °F
• Density: 1.65 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.598(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C10H12Br2S

DETAILS

Sigma Aldrich - 525510

Application
Conducting polymer precursor.
Packaging
1 g in glass bottle