5-chloro-2-methyl-6-nitro-1,3-benzothiazole

• ChemBase ID: 256981
• Molecular Formular: C8H5ClN2O2S
• Molecular Mass: 228.6555
• Monoisotopic Mass: 227.97602609
• SMILES: c1([N+](=O)[O-])cc2c(nc(s2)C)cc1Cl
• Canonical SMILES: Cc1nc2c(s1)cc(c(c2)Cl)[N+](=O)[O-]
• InChI: InChI=1S/C8H5ClN2O2S/c1-4-10-6-2-5(9)7(11(12)13)3-8(6)14-4/h2-3H,1H3
• InChIKey: HCIFTTCECGSAPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-methyl-6-nitro-1,3-benzothiazole
• IUPAC Traditional name: 5-chloro-2-methyl-6-nitro-1,3-benzothiazole
• Synonyms: 5-chloro-2-methyl-6-nitro-1,3-benzothiazole

Database IDs

• CAS Number: 5264-77-7
• MDL Number: MFCD00600626
• PubChem SID: 164312891
• PubChem CID: 759461

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7802432
• LogD (pH = 7.4): 2.7805612
• Log P: 2.7805653
• Molar Refractivity: 53.6989 cm^3
• Polarizability: 21.228945 Å^3
• Polar Surface Area: 58.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171 - 173°C
• Hydrophobicity(logP): 2.948

Product Information

• Purity: 95%