phenyl(thiophen-2-yl)methanone

• ChemBase ID: 87088
• Molecular Formular: C11H8OS
• Molecular Mass: 188.24562
• Monoisotopic Mass: 188.02958588
• SMILES: s1c(ccc1)C(=O)c1ccccc1
• Canonical SMILES: O=C(c1cccs1)c1ccccc1
• InChI: InChI=1S/C11H8OS/c12-11(10-7-4-8-13-10)9-5-2-1-3-6-9/h1-8H
• InChIKey: DWYFUJJWTRPARQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: phenyl(thiophen-2-yl)methanone
• IUPAC Traditional name: methanone, phenyl-2-thienyl-
• Synonyms: phenyl(2-thienyl)methanone; 2-Benzoylthiophene; phenyl(thiophen-2-yl)methanone; 2-BENZOYLTHIOPHENE; Phenyl 2-thienyl ketone; 2-苯甲酰噻吩

Database IDs

• CAS Number: 135-00-2
• EC Number: 205-169-6
• MDL Number: MFCD00022495
• Beilstein Number: 3929
• PubChem SID: 162074204; 24891594
• PubChem CID: 67262

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3454802
• LogD (pH = 7.4): 3.3454802
• Log P: 3.3454802
• Molar Refractivity: 53.5234 cm^3
• Polarizability: 20.64111 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55-57°C; 56-58 °C(lit.)
• Boiling Point: 124-126°C/0.5mm; 300 °C(lit.)

Safety Information

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

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C11H8OS

DETAILS

MP Biomedicals - 05207292

MP Biomedicals Rare Chemical collection

Sigma Aldrich - B14809

Packaging
5 g in glass bottle