5-nitro-1,3-benzothiazole

• ChemBase ID: 54279
• Molecular Formular: C7H4N2O2S
• Molecular Mass: 180.18386
• Monoisotopic Mass: 179.99934838
• SMILES: s1cnc2c1ccc(c2)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)ncs2
• InChI: InChI=1S/C7H4N2O2S/c10-9(11)5-1-2-7-6(3-5)8-4-12-7/h1-4H
• InChIKey: AEUQLELVLDMMKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-1,3-benzothiazole
• IUPAC Traditional name: 5-nitro-1,3-benzothiazole
• Synonyms: 5-Nitrobenzothiazole; 5-nitro-1,3-benzothiazole; 5-Nitro-benzothiazole; 5-Nitrobenzothiazole

Database IDs

• CAS Number: 2942-07-6; 2942/7/6
• MDL Number: MFCD00085891
• PubChem SID: 162059042
• PubChem CID: 350135

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.053454
• LogD (pH = 7.4): 2.0534558
• Log P: 2.053456
• Molar Refractivity: 43.4492 cm^3
• Polarizability: 17.513111 Å^3
• Polar Surface Area: 56.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157-162°C
• Partition Coefficient: 1.94

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: false; 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+%; 96%; 97%