methyl 2,1,3-benzothiadiazole-5-carboxylate

• ChemBase ID: 83993
• Molecular Formular: C8H6N2O2S
• Molecular Mass: 194.21044
• Monoisotopic Mass: 194.01499844
• SMILES: s1nc2c(n1)ccc(c2)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc2c(c1)nsn2
• InChI: InChI=1S/C8H6N2O2S/c1-12-8(11)5-2-3-6-7(4-5)10-13-9-6/h2-4H,1H3
• InChIKey: LRMFSMKHXKDUDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,1,3-benzothiadiazole-5-carboxylate
• IUPAC Traditional name: methyl 2,1,3-benzothiadiazole-5-carboxylate
• Synonyms: Methyl 2,1,3-benzothiadiazole-5-carboxylate; 2,1,3-Benzothiadiazole-5-carboxylic acid methyl ester; Methyl 2,1,3-benzothiadiazole-5-carboxylate; 2,1,3-苯基噻二唑-5-羧酸甲酯

Database IDs

• CAS Number: 175204-21-4
• MDL Number: MFCD00173948
• PubChem SID: 162071109
• PubChem CID: 696381

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1203518
• LogD (pH = 7.4): 2.1203518
• Log P: 2.1203518
• Molar Refractivity: 48.5657 cm^3
• Polarizability: 19.240389 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90-92°C

Safety Information

• Storage Warning: Irritant
• 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: 97%; 98%