5-chloro-4-nitro-1,3-benzothiazole

• ChemBase ID: 256986
• Molecular Formular: C7H3ClN2O2S
• Molecular Mass: 214.62892
• Monoisotopic Mass: 213.96037603
• SMILES: c1([N+](=O)[O-])c2ncsc2ccc1Cl
• Canonical SMILES: [O-][N+](=O)c1c(Cl)ccc2c1ncs2
• InChI: InChI=1S/C7H3ClN2O2S/c8-4-1-2-5-6(9-3-13-5)7(4)10(11)12/h1-3H
• InChIKey: JCWDUKKVPUULOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-4-nitro-1,3-benzothiazole
• IUPAC Traditional name: 5-chloro-4-nitro-1,3-benzothiazole
• Synonyms: 5-chloro-4-nitro-1,3-benzothiazole

Database IDs

• MDL Number: MFCD11099544
• PubChem SID: 164312896
• PubChem CID: 39869772

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6575005
• LogD (pH = 7.4): 2.6575007
• Log P: 2.6575007
• Molar Refractivity: 49.2582 cm^3
• Polarizability: 19.48967 Å^3
• Polar Surface Area: 58.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132 - 134°C
• Hydrophobicity(logP): 2.449

Product Information

• Purity: 95%