1,2,3-thiadiazole-4-carbaldehyde

• ChemBase ID: 91965
• Molecular Formular: C3H2N2OS
• Molecular Mass: 114.12578
• Monoisotopic Mass: 113.98878369
• SMILES: n1nc(cs1)C=O
• Canonical SMILES: O=Cc1csnn1
• InChI: InChI=1S/C3H2N2OS/c6-1-3-2-7-5-4-3/h1-2H
• InChIKey: JNEBZFFTOLBIKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3-thiadiazole-4-carbaldehyde
• IUPAC Traditional name: 1,2,3-thiadiazole-4-carbaldehyde
• Synonyms: 1,2,3-Thiadiazole-4-carboxaldehyde 95+%; 1,2,3-Thiadiazole-4-carboxaldehyde; 1,2,3-thiadiazole-4-carbaldehyde; 1,2,3-噻二唑-4-乙二醛

Database IDs

• CAS Number: 27643-15-8
• EC Number: 000-000-0
• MDL Number: MFCD02180762
• Beilstein Number: 113707
• PubChem SID: 162078663
• PubChem CID: 2737271

CALCULATED PROPERTIES

• Log P: 0.9490289
• Molar Refractivity: 26.5548 cm^3
• Polarizability: 9.328179 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.94902873
• LogD (pH = 7.4): 0.9490289

PROPERTIES

Physical Property

• Melting Point: 84-86°C; 84-87°C; 85 - 87°C
• Hydrophobicity(logP): -0.383

Safety Information

• Storage Warning: Air Sensitive; Irritant/Air Sensitive/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 97%; 98%