3-butylthiophene

• ChemBase ID: 148757
• Molecular Formular: C8H12S
• Molecular Mass: 140.24588
• Monoisotopic Mass: 140.06597138
• SMILES: CCCCc1ccsc1
• Canonical SMILES: CCCCc1cscc1
• InChI: InChI=1S/C8H12S/c1-2-3-4-8-5-6-9-7-8/h5-7H,2-4H2,1H3
• InChIKey: KPOCSQCZXMATFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-butylthiophene
• IUPAC Traditional name: 3-butylthiophene
• Synonyms: 3-n-Butylthiophene; 3-n-Butylthiophene; 3-Butylthiophene; 3-丁基噻吩

Database IDs

• CAS Number: 34722-01-5
• MDL Number: MFCD00143179
• PubChem SID: 162242932; 24873500
• PubChem CID: 566339

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.600815
• LogD (pH = 7.4): 3.600815
• Log P: 3.600815
• Molar Refractivity: 42.008 cm^3
• Polarizability: 16.260702 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 181-183 °C(lit.); 181-183°C
• Flash Point: 140 °F; 60 °C; 60°C(140°F)
• Density: 0.957; 0.957 g/mL at 25 °C(lit.)
• Refractive Index: 1.5010; n20/D 1.501(lit.)

Safety Information

• UN Number: UN1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: III
• TSCA Listed: 否
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• GHS Precautionary statements: P210-P241-P280-P303+P361+P353-P403+P235-P501A
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C8H12S

DETAILS

Sigma Aldrich - 510424

Packaging
1, 5 g in glass bottle