4-(2,1,3-benzothiadiazol-5-ylmethoxy)benzaldehyde

• ChemBase ID: 44109
• Molecular Formular: C14H10N2O2S
• Molecular Mass: 270.3064
• Monoisotopic Mass: 270.04629857
• SMILES: c12c(nsn1)ccc(c2)COc1ccc(C=O)cc1
• Canonical SMILES: O=Cc1ccc(cc1)OCc1ccc2c(c1)nsn2
• InChI: InChI=1S/C14H10N2O2S/c17-8-10-1-4-12(5-2-10)18-9-11-3-6-13-14(7-11)16-19-15-13/h1-8H,9H2
• InChIKey: ARKRRPKOAROMRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,1,3-benzothiadiazol-5-ylmethoxy)benzaldehyde
• IUPAC Traditional name: 4-(2,1,3-benzothiadiazol-5-ylmethoxy)benzaldehyde
• Synonyms: 4-(2,1,3-Benzothiadiazol-5-ylmethoxy)-benzenecarbaldehyde; 4-(2,1,3-benzothiadiazol-5-ylmethoxy)benzenecarbaldehyde; 4-(2,1,3-Benzothiadiazol-5-ylmethoxy)benzaldehyde

Database IDs

• CAS Number: 937602-23-8
• MDL Number: MFCD08689796
• PubChem SID: 162048872
• PubChem CID: 18526211

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.396179
• LogD (pH = 7.4): 3.396179
• Log P: 3.396179
• Molar Refractivity: 74.2002 cm^3
• Polarizability: 28.789091 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 116 °C; 114-116°C

Safety Information

• Storage Condition: Store under N2
• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%