3-bromo-2-methylthiophene

• ChemBase ID: 68712
• Molecular Formular: C5H5BrS
• Molecular Mass: 177.0622
• Monoisotopic Mass: 175.92953316
• SMILES: c1(c(ccs1)Br)C
• Canonical SMILES: Brc1ccsc1C
• InChI: InChI=1S/C5H5BrS/c1-4-5(6)2-3-7-4/h2-3H,1H3
• InChIKey: DFTNCGRDYHINDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-2-methylthiophene
• IUPAC Traditional name: 3-bromo-2-methylthiophene
• Synonyms: 3-Bromo-2-methylthiophene

Database IDs

• CAS Number: 30319-05-2
• MDL Number: MFCD09033008
• PubChem SID: 162034442
• PubChem CID: 96350

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.168301
• LogD (pH = 7.4): 3.168301
• Log P: 3.168301
• Molar Refractivity: 35.8429 cm^3
• Polarizability: 13.657527 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.192

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%