4-chlorothiophene-3-carbaldehyde

• ChemBase ID: 241182
• Molecular Formular: C5H3ClOS
• Molecular Mass: 146.59472
• Monoisotopic Mass: 145.9593134
• SMILES: c1(c(csc1)Cl)C=O
• Canonical SMILES: Clc1cscc1C=O
• InChI: InChI=1S/C5H3ClOS/c6-5-3-8-2-4(5)1-7/h1-3H
• InChIKey: MXDGWCVDBWFTMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chlorothiophene-3-carbaldehyde
• IUPAC Traditional name: 4-chlorothiophene-3-carbaldehyde
• Synonyms: 4-chlorothiophene-3-carbaldehyde

Database IDs

• MDL Number: MFCD04971312
• PubChem SID: 164297092
• PubChem CID: 819110

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0702348
• LogD (pH = 7.4): 2.0702348
• Log P: 2.0702348
• Molar Refractivity: 34.5526 cm^3
• Polarizability: 12.872084 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.099

Product Information

• Purity: 95%