2-phenyl-1,3-thiazole-5-carbaldehyde

• ChemBase ID: 15862
• Molecular Formular: C10H7NOS
• Molecular Mass: 189.23368
• Monoisotopic Mass: 189.02483485
• SMILES: c1(ncc(s1)C=O)c1ccccc1
• Canonical SMILES: O=Cc1cnc(s1)c1ccccc1
• InChI: InChI=1S/C10H7NOS/c12-7-9-6-11-10(13-9)8-4-2-1-3-5-8/h1-7H
• InChIKey: KKALNCQCDXQTCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-1,3-thiazole-5-carbaldehyde
• IUPAC Traditional name: 2-phenyl-1,3-thiazole-5-carbaldehyde
• Synonyms: 2-Phenyl-1,3-thiazole-5-carbaldehyde; 2-Phenylthiazole-5-carbaldehyde

Database IDs

• CAS Number: 1011-40-1
• MDL Number: MFCD04973719
• PubChem SID: 160979169
• PubChem CID: 2763706

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.501728
• LogD (pH = 7.4): 2.5017502
• Log P: 2.5017507
• Molar Refractivity: 62.7361 cm^3
• Polarizability: 20.288315 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78 - 80 °C; 78-80°C; 87 - 89°C
• Hydrophobicity(logP): 2.508

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%; 98%