4-chloro-1,3-thiazole-2-carbaldehyde

• ChemBase ID: 244074
• Molecular Formular: C4H2ClNOS
• Molecular Mass: 147.58278
• Monoisotopic Mass: 146.95456237
• SMILES: n1c(csc1C=O)Cl
• Canonical SMILES: Clc1csc(n1)C=O
• InChI: InChI=1S/C4H2ClNOS/c5-3-2-8-4(1-7)6-3/h1-2H
• InChIKey: FIRXGZJYHGJBPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1,3-thiazole-2-carbaldehyde
• IUPAC Traditional name: 4-chloro-1,3-thiazole-2-carbaldehyde
• Synonyms: 4-chloro-1,3-thiazole-2-carbaldehyde

Database IDs

• MDL Number: MFCD18817008
• PubChem SID: 164299984
• PubChem CID: 45121783

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8350004
• LogD (pH = 7.4): 1.8350005
• Log P: 1.8350005
• Molar Refractivity: 33.1805 cm^3
• Polarizability: 12.137346 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.142

Product Information

• Purity: 95%