2,1,3-benzothiadiazole-5-carbaldehyde

• ChemBase ID: 36177
• Molecular Formular: C7H4N2OS
• Molecular Mass: 164.18446
• Monoisotopic Mass: 164.00443376
• SMILES: c12c(nsn1)ccc(c2)C=O
• Canonical SMILES: O=Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C7H4N2OS/c10-4-5-1-2-6-7(3-5)9-11-8-6/h1-4H
• InChIKey: GEFIFDVQYCPLHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,1,3-benzothiadiazole-5-carbaldehyde
• IUPAC Traditional name: 2,1,3-benzothiadiazole-5-carbaldehyde
• Synonyms: 5-Formyl-2,1,3-benzothiadiazole; 2,1,3-Benzothiadiazole-5-carboxaldehyde; 2,1,3-Benzothiadiazole-5-carbaldehyde

Database IDs

• CAS Number: 71605-72-6
• MDL Number: MFCD00457949
• PubChem SID: 160999484
• PubChem CID: 2776290

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8293772
• LogD (pH = 7.4): 1.8293772
• Log P: 1.8293772
• Molar Refractivity: 43.1244 cm^3
• Polarizability: 16.693617 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89-95°C; 91 - 93 °C

Safety Information

• Storage Warning: Harmful/Irritant/Air Sensitive/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 97%