2-[(2-chloro-1,3-thiazol-5-yl)methoxy]benzaldehyde

• ChemBase ID: 40497
• Molecular Formular: C11H8ClNO2S
• Molecular Mass: 253.70472
• Monoisotopic Mass: 252.99642718
• SMILES: c1(ncc(s1)COc1c(C=O)cccc1)Cl
• Canonical SMILES: O=Cc1ccccc1OCc1cnc(s1)Cl
• InChI: InChI=1S/C11H8ClNO2S/c12-11-13-5-9(16-11)7-15-10-4-2-1-3-8(10)6-14/h1-6H,7H2
• InChIKey: NSJLQTQYCXUGPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-chloro-1,3-thiazol-5-yl)methoxy]benzaldehyde
• IUPAC Traditional name: 2-[(2-chloro-1,3-thiazol-5-yl)methoxy]benzaldehyde
• Synonyms: 2-[(2-chloro-1,3-thiazol-5-yl)methoxy]benzenecarbaldehyde; 2-[(2-Chloro-1,3-thiazol-5-yl)methoxy]-benzenecarbaldehyde

Database IDs

• CAS Number: 338393-47-8
• MDL Number: MFCD01568787
• PubChem SID: 162045260
• PubChem CID: 2763525

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9577942
• LogD (pH = 7.4): 2.9577966
• Log P: 2.9577966
• Molar Refractivity: 63.7362 cm^3
• Polarizability: 24.162645 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75 - 77 °C; 75-77°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%