4-[(5-chloro-1,2,3-thiadiazol-4-yl)methoxy]benzaldehyde

• ChemBase ID: 41629
• Molecular Formular: C10H7ClN2O2S
• Molecular Mass: 254.69278
• Monoisotopic Mass: 253.99167615
• SMILES: c1(c(snn1)Cl)COc1ccc(C=O)cc1
• Canonical SMILES: O=Cc1ccc(cc1)OCc1nnsc1Cl
• InChI: InChI=1S/C10H7ClN2O2S/c11-10-9(12-13-16-10)6-15-8-3-1-7(5-14)2-4-8/h1-5H,6H2
• InChIKey: BUCQKDJJDPGCLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(5-chloro-1,2,3-thiadiazol-4-yl)methoxy]benzaldehyde
• IUPAC Traditional name: 4-[(5-chloro-1,2,3-thiadiazol-4-yl)methoxy]benzaldehyde
• Synonyms: 4-[(5-chloro-1,2,3-thiadiazol-4-yl)methoxy]benzenecarbaldehyde; 4-[(5-Chloro-1,2,3-thiadiazol-4-yl)methoxy]-benzenecarbaldehyde

Database IDs

• MDL Number: MFCD00232349
• PubChem SID: 162046392
• PubChem CID: 2764040

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6927998
• LogD (pH = 7.4): 2.6928003
• Log P: 2.6928003
• Molar Refractivity: 61.4583 cm^3
• Polarizability: 23.343662 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81 °C; 79-81°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%