2-ethyl-5-methylthiophene

• ChemBase ID: 291850
• Molecular Formular: C7H10S
• Molecular Mass: 126.2193
• Monoisotopic Mass: 126.05032132
• SMILES: CCc1ccc(C)s1
• Canonical SMILES: CCc1ccc(s1)C
• InChI: InChI=1S/C7H10S/c1-3-7-5-4-6(2)8-7/h4-5H,3H2,1-2H3
• InChIKey: VOIVNYVBGCJFRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-5-methylthiophene
• IUPAC Traditional name: 2-ethyl-5-methylthiophene
• Synonyms: 2-Ethyl-5-methylthiophene; 2-Ethyl-5-methylthiophene; 2-乙基-5-甲基硫代苯

Database IDs

• CAS Number: 40323-88-4
• MDL Number: MFCD00053128
• PubChem SID: 180677381
• PubChem CID: 520990

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.489978
• LogD (pH = 7.4): 3.489978
• Log P: 3.489978
• Molar Refractivity: 37.8004 cm^3
• Polarizability: 14.33877 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• UN Number: UN1993
• Hazard Class: 3
• Packing Group: III
• Risk Statements: 10
• TSCA Listed: 否
• GHS Pictograms: GHS02
• GHS Hazard statements: H226
• GHS Precautionary statements: P210-P241-P280-P303+P361+P353-P403+P235-P501A

Product Information

• Purity: 95+%; 99%