4-[(2-chloro-1,3-thiazol-5-yl)methoxy]-3-methoxybenzaldehyde

• ChemBase ID: 40629
• Molecular Formular: C12H10ClNO3S
• Molecular Mass: 283.7307
• Monoisotopic Mass: 283.00699187
• SMILES: c1(ncc(s1)COc1c(cc(C=O)cc1)OC)Cl
• Canonical SMILES: COc1cc(C=O)ccc1OCc1cnc(s1)Cl
• InChI: InChI=1S/C12H10ClNO3S/c1-16-11-4-8(6-15)2-3-10(11)17-7-9-5-14-12(13)18-9/h2-6H,7H2,1H3
• InChIKey: HUAKKYPJMHVFOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-chloro-1,3-thiazol-5-yl)methoxy]-3-methoxybenzaldehyde
• IUPAC Traditional name: 4-[(2-chloro-1,3-thiazol-5-yl)methoxy]-3-methoxybenzaldehyde
• Synonyms: 4-[(2-Chloro-1,3-thiazol-5-yl)methoxy]-3-methoxybenzenecarbaldehyde

Database IDs

• CAS Number: 339018-41-6
• MDL Number: MFCD01443861
• PubChem SID: 162045392
• PubChem CID: 2764279

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.800123
• LogD (pH = 7.4): 2.8001254
• Log P: 2.8001254
• Molar Refractivity: 70.1994 cm^3
• Polarizability: 26.713219 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122 - 125 °C; 122-125°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%