bis(thiophen-2-yl)methanone

• ChemBase ID: 86035
• Molecular Formular: C9H6OS2
• Molecular Mass: 194.27334
• Monoisotopic Mass: 193.98600681
• SMILES: O=C(c1cccs1)c1cccs1
• Canonical SMILES: O=C(c1cccs1)c1cccs1
• InChI: InChI=1S/C9H6OS2/c10-9(7-3-1-5-11-7)8-4-2-6-12-8/h1-6H
• InChIKey: GUTQMBQKTSGBPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(thiophen-2-yl)methanone
• IUPAC Traditional name: di-thiophen-2-yl-methanone
• Synonyms: Di-2-thienyl ketone; Di(thien-2-yl)methanone; 2,2'-Carbonyldi(thiophene); Bis-2-thienyl ketone; 2-(2-Thenoyl)thiophene; dithien-2-ylmethanone; 双(2-噻吩)酮

Database IDs

• CAS Number: 704-38-1
• EC Number: 000-000-0
• MDL Number: MFCD00052096
• Beilstein Number: 129168
• PubChem SID: 24868473; 162073151
• PubChem CID: 69713

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2583616
• LogD (pH = 7.4): 3.2583616
• Log P: 3.2583616
• Molar Refractivity: 50.4133 cm^3
• Polarizability: 19.329273 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87-90°C; 90 - 94°C; 90-94 °C(lit.); 90-94°C
• Hydrophobicity(logP): 2.644

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C9H6OS2

DETAILS

Sigma Aldrich - 449377

Packaging
5 g in glass bottle