2-pentylthiophene

• ChemBase ID: 81045
• Molecular Formular: C9H14S
• Molecular Mass: 154.27246
• Monoisotopic Mass: 154.08162145
• SMILES: s1c(ccc1)CCCCC
• Canonical SMILES: CCCCCc1cccs1
• InChI: InChI=1S/C9H14S/c1-2-3-4-6-9-7-5-8-10-9/h5,7-8H,2-4,6H2,1H3
• InChIKey: NOYVOSGVFSEKPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-pentylthiophene
• IUPAC Traditional name: 2-pentylthiophene
• Synonyms: 2-n-Amylthiophene; 1-(2-Thienyl)pentane; 2-n-Pentylthiophene; 2-Pentylthiophene; 2-正戊基噻吩

Database IDs

• CAS Number: 4861-58-9
• EC Number: 225-465-9
• MDL Number: MFCD00041017
• Beilstein Number: 107941
• PubChem SID: 162068164
• PubChem CID: 20995

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.177823
• LogD (pH = 7.4): 4.177823
• Log P: 4.177823
• Molar Refractivity: 46.5471 cm^3
• Polarizability: 18.109005 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 198°C; 95-97°C/30mm
• Flash Point: 75°C; 75°C(167°F)
• Density: 0.944
• Refractive Index: 1.4995

Safety Information

• Storage Warning: Harmful/Irritant
• TSCA Listed: 是
• GHS Hazard statements: H227
• GHS Precautionary statements: P210-P280-P370+P378A-P403+P235-P501A

Product Information

• Purity: 95+%; 98%