2-phenylthiophene

• ChemBase ID: 151112
• Molecular Formular: C10H8S
• Molecular Mass: 160.23552
• Monoisotopic Mass: 160.03467126
• SMILES: c1ccc(cc1)c1cccs1
• Canonical SMILES: c1ccc(cc1)c1cccs1
• InChI: InChI=1S/C10H8S/c1-2-5-9(6-3-1)10-7-4-8-11-10/h1-8H
• InChIKey: PJRGDKFLFAYRBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenylthiophene
• IUPAC Traditional name: 2-phenylthiophene
• Synonyms: 2-Phenylthiophene; 2-苯基噻吩

Database IDs

• CAS Number: 825-55-8
• MDL Number: MFCD00130080
• PubChem SID: 24874148; 162245270
• PubChem CID: 69999

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.3976192
• LogD (pH = 7.4): 3.3976192
• Log P: 3.3976192
• Molar Refractivity: 48.0841 cm^3
• Polarizability: 20.018959 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 34-36 °C(lit.); 34-36°C
• Boiling Point: 256 °C(lit.); 256°C
• Flash Point: 109 °C; 109°C(228°F); 228.2 °F

Safety Information

• German water hazard class: 3
• TSCA Listed: 否
• 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 - 520578

Packaging
5 g in glass bottle