2-bromo-6-nitro-1,3-benzothiazole

• ChemBase ID: 44352
• Molecular Formular: C7H3BrN2O2S
• Molecular Mass: 259.07992
• Monoisotopic Mass: 257.90986035
• SMILES: c1c(cc2c(c1)nc(s2)Br)[N+](=O)[O-]
• Canonical SMILES: Brc1nc2c(s1)cc(cc2)[N+](=O)[O-]
• InChI: InChI=1S/C7H3BrN2O2S/c8-7-9-5-2-1-4(10(11)12)3-6(5)13-7/h1-3H
• InChIKey: OEDLGBGVVRSXGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-6-nitro-1,3-benzothiazole
• IUPAC Traditional name: 2-bromo-6-nitro-1,3-benzothiazole
• Synonyms: 2-Bromo-6-nitro-1,3-benzothiazole; 2-Bromo-6-nitrobenzothiazole

Database IDs

• CAS Number: 2516-37-2
• MDL Number: MFCD07783787
• PubChem SID: 162049115
• PubChem CID: 11623040

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1175227
• LogD (pH = 7.4): 3.117523
• Log P: 3.117523
• Molar Refractivity: 51.074 cm^3
• Polarizability: 20.55951 Å^3
• Polar Surface Area: 56.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 201 - 203°C; 206 - 207 °C; 206-207°C
• Hydrophobicity(logP): 2.806

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%