1-(thiophen-2-yl)propan-1-one

• ChemBase ID: 8791
• Molecular Formular: C7H8OS
• Molecular Mass: 140.20282
• Monoisotopic Mass: 140.02958588
• SMILES: c1(sccc1)C(=O)CC
• Canonical SMILES: CCC(=O)c1cccs1
• InChI: InChI=1S/C7H8OS/c1-2-6(8)7-4-3-5-9-7/h3-5H,2H2,1H3
• InChIKey: MFPZQZZWAMAHOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(thiophen-2-yl)propan-1-one
• IUPAC Traditional name: 1-(thiophen-2-yl)propan-1-one
• Synonyms: 2-Propionylthiophene; 1-(2-Thienyl)-1-propanone; ETHYL-2-THIENYL KETONE; 1-(2-Thienyl)-1-propanone; 1-(2-thienyl)propan-1-one; 1-(Thiophen-2-yl)propan-1-one; Ethyl 2-thienyl ketone; 1-(2-Thienyl)-1-propanone; 2-Propionylthiophene; 2-丙酰噻吩; 1-(2-噻吩基)1-丙酮; 2-丙酰噻吩

Database IDs

• CAS Number: 13679-75-9; 43039-99-2
• EC Number: 237-182-8
• MDL Number: MFCD00005446
• Beilstein Number: 108934
• PubChem SID: 160972098; 24900079
• PubChem CID: 26179

CALCULATED PROPERTIES

• Acid pKa: 15.544874
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1443105
• LogD (pH = 7.4): 2.1443105
• Log P: 2.1443105
• Molar Refractivity: 37.9776 cm^3
• Polarizability: 14.576444 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 107 °C/11 mmHg(lit.); 107°C/11mm; 228°C
• Flash Point: 100°C(212°F); 101 °C; 213.8 °F
• Density: 1.124; 1.126; 1.126 g/mL at 25 °C(lit.)
• Refractive Index: 1.5530; n20/D 1.553(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22
• Safety Statements: 36
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332
• GHS Precautionary statements: P280
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C7H8OS

DETAILS

MP Biomedicals - 05203727

MP Biomedicals Rare Chemical collection

MP Biomedicals - 05224639

MP Biomedicals Rare Chemical collection

Sigma Aldrich - T27952

Packaging
25 g in glass bottle