2,1,3-benzothiadiazol-4-amine

• ChemBase ID: 25189
• Molecular Formular: C6H5N3S
• Molecular Mass: 151.189
• Monoisotopic Mass: 151.02041818
• SMILES: c12nsnc1cccc2N
• Canonical SMILES: Nc1cccc2c1nsn2
• InChI: InChI=1S/C6H5N3S/c7-4-2-1-3-5-6(4)9-10-8-5/h1-3H,7H2
• InChIKey: DRLGIZIAMHIQHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,1,3-benzothiadiazol-4-amine
• IUPAC Traditional name: 4-aminobenzo-2,1,3-thiadiazole
• Synonyms: 4-Aminobenzo-2,1,3-thiadiazole 95+%; benzo[c][1,2,5]thiadiazol-4-amine; 2,1,3-Benzothiadiazol-4-amine; 4-Aminobenzo-2,1,3-thiadiazole; 4-Aminopiazthiole; 4-Amino-2,1,3-benzothiadiazole; 4-氨基苯并-2,1,3-噻二唑; 4-氨基苯并-2,1,3-噻二唑; 4-氨基-2,1,3-苯并噻二唑

Database IDs

• CAS Number: 767-64-6
• EC Number: 212-186-2
• MDL Number: MFCD00005810
• Beilstein Number: 3551
• PubChem SID: 160988496; 24846579
• PubChem CID: 69845

CALCULATED PROPERTIES

• Acid pKa: 17.925623
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2879322
• LogD (pH = 7.4): 1.2879487
• Log P: 1.287949
• Molar Refractivity: 41.2408 cm^3
• Polarizability: 15.913233 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67-69 °C(lit.); 67-69°C
• Partition Coefficient: 1.083

Safety Information

• Storage Warning: IRRITANT; Irritant
• RTECS: DK9950000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22; 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335; H302
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 95%; 95+%; 98%
• Empirical Formula (Hill Notation): C6H5N3S

DETAILS

Sigma Aldrich - 102520

Packaging
1, 5 g in glass bottle