2-hexylthiophene

• ChemBase ID: 141600
• Molecular Formular: C10H16S
• Molecular Mass: 168.29904
• Monoisotopic Mass: 168.09727151
• SMILES: CCCCCCc1cccs1
• Canonical SMILES: CCCCCCc1cccs1
• InChI: InChI=1S/C10H16S/c1-2-3-4-5-7-10-8-6-9-11-10/h6,8-9H,2-5,7H2,1H3
• InChIKey: QZVHYFUVMQIGGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hexylthiophene
• IUPAC Traditional name: 2-hexylthiophene
• Synonyms: 2-Hexylthiophene; 2-Hexylthiophene; 2-n-Hexylthiophene; 2-正己基噻吩

Database IDs

• CAS Number: 18794-77-9
• EC Number: 242-579-4
• MDL Number: MFCD00022535
• Beilstein Number: 110220
• PubChem SID: 162235834
• PubChem CID: 87793

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.6223917
• LogD (pH = 7.4): 4.6223917
• Log P: 4.6223917
• Molar Refractivity: 51.1481 cm^3
• Polarizability: 19.954132 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 228-230°C
• Flash Point: 100°C(212°F)
• Density: 0.932 g/mL at 25 °C; 0.935
• Refractive Index: 1.4960; n20/D 1.496

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36
• Safety Statements: 26-37/39
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319-H413
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C10H16S

DETAILS

Sigma Aldrich - 693405

Packaging
1, 5 g in glass bottle