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

• ChemBase ID: 80677
• Molecular Formular: C10H7NOS
• Molecular Mass: 189.23368
• Monoisotopic Mass: 189.02483485
• SMILES: n1c(c2ccccc2)scc1C=O
• Canonical SMILES: O=Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C10H7NOS/c12-6-9-7-13-10(11-9)8-4-2-1-3-5-8/h1-7H
• InChIKey: OLLKCCGWRITPOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-1,3-thiazole-4-carbaldehyde
• IUPAC Traditional name: 2-phenyl-1,3-thiazole-4-carbaldehyde
• Synonyms: 4-Formyl-2-phenyl-1,3-thiazole; 2-Phenyl-1,3-thiazole-4-carboxaldehyde; 2-phenyl-1,3-thiazole-4-carbaldehyde; 2-phenylthiazole-4-carbaldehyde

Database IDs

• CAS Number: 20949-81-9
• MDL Number: MFCD02681934
• PubChem SID: 162067797
• PubChem CID: 736524

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.043848
• LogD (pH = 7.4): 3.0438542
• Log P: 3.0438542
• Molar Refractivity: 62.5668 cm^3
• Polarizability: 20.284399 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160 - 163°C; 51-52°C
• Hydrophobicity(logP): 2.508

Safety Information

• Storage Warning: Irritant/Keep Cold/Store under Argon

Product Information

• Purity: 95%; 98%