2-bromo-7-nitro-1,3-benzothiazole

• ChemBase ID: 289529
• Molecular Formular: C7H3BrN2O2S
• Molecular Mass: 259.07992
• Monoisotopic Mass: 257.90986035
• SMILES: [O-][N+](=O)c1cccc2c1sc(Br)n2
• Canonical SMILES: Brc1nc2c(s1)c(ccc2)[N+](=O)[O-]
• InChI: InChI=1S/C7H3BrN2O2S/c8-7-9-4-2-1-3-5(10(11)12)6(4)13-7/h1-3H
• InChIKey: PWPBTTMQBPXQDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-7-nitro-1,3-benzothiazole
• IUPAC Traditional name: 2-bromo-7-nitro-1,3-benzothiazole
• Synonyms: 2-Bromo-7-nitrobenzo[d]thiazole

Database IDs

• CAS Number: 3507-49-1
• MDL Number: MFCD09749260
• PubChem SID: 180675060
• PubChem CID: 68581998

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.117523
• LogD (pH = 7.4): 3.117523
• Log P: 3.117523
• Molar Refractivity: 51.074 cm^3
• Polarizability: 20.566507 Å^3
• Polar Surface Area: 56.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%