3-phenylthiophene

• ChemBase ID: 148591
• Molecular Formular: C10H8S
• Molecular Mass: 160.23552
• Monoisotopic Mass: 160.03467126
• SMILES: c1ccc(cc1)c1ccsc1
• Canonical SMILES: c1ccc(cc1)c1cscc1
• InChI: InChI=1S/C10H8S/c1-2-4-9(5-3-1)10-6-7-11-8-10/h1-8H
• InChIKey: ZDQZVKVIYAPRON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenylthiophene
• IUPAC Traditional name: 3-phenylthiophene
• Synonyms: 3-Phenylthiophene; 3-苯基噻吩

Database IDs

• CAS Number: 2404-87-7
• EC Number: 219-297-5
• MDL Number: MFCD00114997
• PubChem SID: 162242766; 24864784
• PubChem CID: 75473

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.4009132
• LogD (pH = 7.4): 3.4009132
• Log P: 3.4009132
• Molar Refractivity: 48.3 cm^3
• Polarizability: 20.012508 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1

PROPERTIES

Physical Property

• Melting Point: 90-93 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C10H8S

DETAILS

Sigma Aldrich - 399043

Application
Conducting polymer precursor.1
Packaging
1 g in glass bottle