2-(4-methylphenyl)-1,3-thiazole-5-carbaldehyde

• ChemBase ID: 59436
• Molecular Formular: C11H9NOS
• Molecular Mass: 203.26026
• Monoisotopic Mass: 203.04048491
• SMILES: c1(ncc(s1)C=O)c1ccc(cc1)C
• Canonical SMILES: O=Cc1cnc(s1)c1ccc(cc1)C
• InChI: InChI=1S/C11H9NOS/c1-8-2-4-9(5-3-8)11-12-6-10(7-13)14-11/h2-7H,1H3
• InChIKey: RYJVUGRGDUNLMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylphenyl)-1,3-thiazole-5-carbaldehyde
• IUPAC Traditional name: 2-(4-methylphenyl)-1,3-thiazole-5-carbaldehyde
• Synonyms: 2-(4-Methylphenyl)-1,3-thiazole-5-carbaldehyde

Database IDs

• MDL Number: MFCD08060583
• PubChem SID: 162064199
• PubChem CID: 46784118

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0151477
• LogD (pH = 7.4): 3.0151718
• Log P: 3.015172
• Molar Refractivity: 67.7773 cm^3
• Polarizability: 22.051464 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.007

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%