4-chloro-2-phenoxy-1,3-thiazole-5-carbaldehyde

• ChemBase ID: 254743
• Molecular Formular: C10H6ClNO2S
• Molecular Mass: 239.67814
• Monoisotopic Mass: 238.98077712
• SMILES: n1c(sc(c1Cl)C=O)Oc1ccccc1
• Canonical SMILES: O=Cc1sc(nc1Cl)Oc1ccccc1
• InChI: InChI=1S/C10H6ClNO2S/c11-9-8(6-13)15-10(12-9)14-7-4-2-1-3-5-7/h1-6H
• InChIKey: MWDMJNZOVXEWSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-phenoxy-1,3-thiazole-5-carbaldehyde
• IUPAC Traditional name: 4-chloro-2-phenoxy-1,3-thiazole-5-carbaldehyde
• Synonyms: 4-chloro-2-phenoxy-1,3-thiazole-5-carbaldehyde

Database IDs

• MDL Number: MFCD09863360
• PubChem SID: 164310653
• PubChem CID: 28818917

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4857395
• LogD (pH = 7.4): 3.4857395
• Log P: 3.4857395
• Molar Refractivity: 59.2147 cm^3
• Polarizability: 22.395313 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.24

Product Information

• Purity: 95%