4-bromo-5-propylthiophene-2-carbonyl chloride

• ChemBase ID: 56783
• Molecular Formular: C8H8BrClOS
• Molecular Mass: 267.57052
• Monoisotopic Mass: 265.91677556
• SMILES: c1(sc(c(c1)Br)CCC)C(=O)Cl
• Canonical SMILES: CCCc1sc(cc1Br)C(=O)Cl
• InChI: InChI=1S/C8H8BrClOS/c1-2-3-6-5(9)4-7(12-6)8(10)11/h4H,2-3H2,1H3
• InChIKey: QEMUVXWVKNPQJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-5-propylthiophene-2-carbonyl chloride
• IUPAC Traditional name: 4-bromo-5-propylthiophene-2-carbonyl chloride
• Synonyms: 4-Bromo-5-propylthiophene-2-carbonyl chloride

Database IDs

• MDL Number: MFCD12197882
• PubChem SID: 162061546
• PubChem CID: 46779631

CALCULATED PROPERTIES

• Polarizability: 21.216648 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.3807907
• LogD (pH = 7.4): 4.3807907
• Log P: 4.3807907
• Molar Refractivity: 55.8667 cm^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false