6-nitro-1,3-benzothiazol-2-amine

• ChemBase ID: 150129
• Molecular Formular: C7H5N3O2S
• Molecular Mass: 195.1985
• Monoisotopic Mass: 195.01024742
• SMILES: c1cc2c(cc1[N+](=O)[O-])sc(n2)N
• Canonical SMILES: Nc1nc2c(s1)cc(cc2)[N+](=O)[O-]
• InChI: InChI=1S/C7H5N3O2S/c8-7-9-5-2-1-4(10(11)12)3-6(5)13-7/h1-3H,(H2,8,9)
• InChIKey: GPNAVOJCQIEKQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-nitro-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 6-nitro-1,3-benzothiazol-2-amine
• Synonyms: 2-Amino-6-nitrobenzothiazole; 6-Nitrobenzo[d]thiazol-2-amine; 2-氨基-6-硝基苯并噻唑

Database IDs

• CAS Number: 6285-57-0
• EC Number: 228-513-7
• MDL Number: MFCD00005786
• PubChem SID: 162244291; 24851422
• PubChem CID: 22704

CALCULATED PROPERTIES

• Acid pKa: 16.095814
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9025501
• LogD (pH = 7.4): 1.908701
• Log P: 1.90878
• Molar Refractivity: 47.6229 cm^3
• Polarizability: 18.664782 Å^3
• Polar Surface Area: 82.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 247-249 °C(lit.); 247-249°C

Safety Information

• RTECS: DL0865000
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 2811; UN2811
• German water hazard class: 2
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36; 9-26-36/37
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302 + H312 + H332-H315-H319-H335; H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: ≥97%; 96%
• Empirical Formula (Hill Notation): C7H5N3O2S

DETAILS

Sigma Aldrich - 190241

Packaging
25, 100 g in poly bottle