5-ethylthiophene-2-carbaldehyde

• ChemBase ID: 148755
• Molecular Formular: C7H8OS
• Molecular Mass: 140.20282
• Monoisotopic Mass: 140.02958588
• SMILES: CCc1ccc(s1)C=O
• Canonical SMILES: CCc1ccc(s1)C=O
• InChI: InChI=1S/C7H8OS/c1-2-6-3-4-7(5-8)9-6/h3-5H,2H2,1H3
• InChIKey: CLQXZICUPGZTPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethylthiophene-2-carbaldehyde
• IUPAC Traditional name: 5-ethylthiophene-2-carbaldehyde
• Synonyms: 5-ethylthiophene-2-carbaldehyde; 5-Ethyl-2-thiophenecarboxaldehyde; 5-乙基-2-噻吩甲醛

Database IDs

• CAS Number: 36880-33-8
• EC Number: 253-252-0
• MDL Number: MFCD00143457
• Beilstein Number: 108539
• PubChem SID: 24872780; 162242930
• PubChem CID: 169830

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.689059
• LogD (pH = 7.4): 2.689059
• Log P: 2.689059
• Molar Refractivity: 39.1122 cm^3
• Polarizability: 14.498086 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 65 °C/2 mmHg(lit.); 65°C/2mm
• Flash Point: 109°C(228°F)
• Density: 1.12 g/mL at 25 °C(lit.); 1.120
• Refractive Index: 1.5700; n20/D 1.57(lit.)
• Hydrophobicity(logP): 2.344

Safety Information

• Storage Warning: Air Sensitive
• German water hazard class: 3
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 95%; 98%
• Empirical Formula (Hill Notation): C7H8OS

DETAILS

Sigma Aldrich - 492809

Packaging
2 g in glass bottle