2-bromo-5-(diethoxymethyl)-3-methylthiophene

• ChemBase ID: 87613
• Molecular Formular: C10H15BrO2S
• Molecular Mass: 279.1939
• Monoisotopic Mass: 277.99761272
• SMILES: s1c(c(C)cc1C(OCC)OCC)Br
• Canonical SMILES: CCOC(c1cc(c(s1)Br)C)OCC
• InChI: InChI=1S/C10H15BrO2S/c1-4-12-10(13-5-2)8-6-7(3)9(11)14-8/h6,10H,4-5H2,1-3H3
• InChIKey: XIHFWFIXJSZBPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-(diethoxymethyl)-3-methylthiophene
• IUPAC Traditional name: 2-bromo-5-(diethoxymethyl)-3-methylthiophene
• Synonyms: 2-Bromo-5-(diethoxymethyl)-3-methylthiophene

Database IDs

• CAS Number: 1000018-59-6
• MDL Number: MFCD06657808
• PubChem SID: 162074653
• PubChem CID: 26966719

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.2025924
• LogD (pH = 7.4): 4.2025924
• Log P: 4.2025924
• Molar Refractivity: 61.6172 cm^3
• Polarizability: 24.252207 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%