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

• ChemBase ID: 40260
• Molecular Formular: C11H8ClNO2S
• Molecular Mass: 253.70472
• Monoisotopic Mass: 252.99642718
• SMILES: c1(ncc(s1)COc1cc(C=O)ccc1)Cl
• Canonical SMILES: O=Cc1cccc(c1)OCc1cnc(s1)Cl
• InChI: InChI=1S/C11H8ClNO2S/c12-11-13-5-10(16-11)7-15-9-3-1-2-8(4-9)6-14/h1-6H,7H2
• InChIKey: ZPJNAWYNZXASEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03425720
• PubChem SID: 162045023
• PubChem CID: 2763425

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: 24.160814 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 40 - 42 °C; 40-42°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%