4,5,6,7-tetrahydro-1-benzothiophen-4-one

• ChemBase ID: 50356
• Molecular Formular: C8H8OS
• Molecular Mass: 152.21352
• Monoisotopic Mass: 152.02958588
• SMILES: c12c(scc2)CCCC1=O
• Canonical SMILES: O=C1CCCc2c1ccs2
• InChI: InChI=1S/C8H8OS/c9-7-2-1-3-8-6(7)4-5-10-8/h4-5H,1-3H2
• InChIKey: GJEKNELSXNSYAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5,6,7-tetrahydro-1-benzothiophen-4-one
• IUPAC Traditional name: 6,7-dihydro-5H-1-benzothiophen-4-one
• Synonyms: 6,7-Dihydro-1-benzothiophen-4(5H)-one; 4-Keto-4,5,6,7-tetrahydrothianaphthene; 4-Oxo-4,5,6,7-tetrahydrobenzo[b]thiophene; 4-Oxo-4,5,6,7-tetrahydrothianaphthene; 6,7-Dihydro-4-benzo[b]thiophenone; 6,7-Dihydrobenzo[b]thiophen-4-one; 4,5,6,7-tetrahydro-1-benzothiophen-4-one; 4-氧代-4,5,6,7-四氢硫茚; 4-氧代-4,5,6,7-四氢苯并[b]噻吩; 4-酮-4,5,6,7-四氢硫茚; 6,7-二氢-4-苯并[b]噻吩酮

Database IDs

• CAS Number: 13414-95-4
• EC Number: 236-510-7
• MDL Number: MFCD00005861
• Beilstein Number: 112276
• PubChem SID: 24896232; 162055119; 24863170
• PubChem CID: 83418

CALCULATED PROPERTIES

• Acid pKa: 16.094463
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.194006
• LogD (pH = 7.4): 2.194006
• Log P: 2.194006
• Molar Refractivity: 41.3706 cm^3
• Polarizability: 15.687917 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 38 - 40°C; 38-40 °C(lit.); 38-40°C
• Boiling Point: 120°C
• Flash Point: 110 °C; 110°C(230°F); 230 °F
• Refractive Index: 1.5895
• Hydrophobicity(logP): 1.901

Safety Information

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

Product Information

• Purity: ≥97.0% (GC); 95%; 98%
• Grade: purum
• Empirical Formula (Hill Notation): C8H8OS

DETAILS

Sigma Aldrich - K3603

Packaging
1, 10 g in glass bottle