cyclopropyl(thiophen-2-yl)methanone

• ChemBase ID: 100968
• Molecular Formular: C8H8OS
• Molecular Mass: 152.21352
• Monoisotopic Mass: 152.02958588
• SMILES: C(=O)(C1CC1)c1sccc1
• Canonical SMILES: O=C(c1cccs1)C1CC1
• InChI: InChI=1S/C8H8OS/c9-8(6-3-4-6)7-2-1-5-10-7/h1-2,5-6H,3-4H2
• InChIKey: PJDFNFSTSCAKPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclopropyl(thiophen-2-yl)methanone
• IUPAC Traditional name: cyclopropyl(thiophen-2-yl)methanone
• Synonyms: cyclopropyl(2-thienyl)methanone; cyclopropyl(thiophen-2-yl)methanone; Cyclopropyl 2-thienyl ketone; 2-噻酚基环丙基甲酮

Database IDs

• CAS Number: 6193-47-1
• EC Number: 228-247-1
• MDL Number: MFCD00005427
• PubChem SID: 162086740; 24892382
• PubChem CID: 80328

CALCULATED PROPERTIES

• Acid pKa: 16.71758
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2235708
• LogD (pH = 7.4): 2.2235708
• Log P: 2.2235708
• Molar Refractivity: 40.7499 cm^3
• Polarizability: 15.691836 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 198 °F; 92 °C
• Density: 1.17 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.584(lit.)
• Hydrophobicity(logP): 1.712

Safety Information

• German water hazard class: 3

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C8H8OS

DETAILS

Sigma Aldrich - C121207

Packaging
5 g in glass bottle