2-chloro-5-nitrobenzene-1-carbothioamide

• ChemBase ID: 52345
• Molecular Formular: C7H5ClN2O2S
• Molecular Mass: 216.6448
• Monoisotopic Mass: 215.97602609
• SMILES: C(=S)(c1c(ccc(c1)[N+](=O)[O-])Cl)N
• Canonical SMILES: [O-][N+](=O)c1ccc(c(c1)C(=S)N)Cl
• InChI: InChI=1S/C7H5ClN2O2S/c8-6-2-1-4(10(11)12)3-5(6)7(9)13/h1-3H,(H2,9,13)
• InChIKey: FDVZHVJSRTUEMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-nitrobenzene-1-carbothioamide
• IUPAC Traditional name: 2-chloro-5-nitrobenzenecarbothioamide
• Synonyms: 2-Chloro-5-nitrothiobenzamide

Database IDs

• MDL Number: MFCD09025683
• PubChem SID: 162057108
• PubChem CID: 45040718

CALCULATED PROPERTIES

• Acid pKa: 10.063599
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.257795
• LogD (pH = 7.4): 2.2586231
• Log P: 2.2577846
• Molar Refractivity: 55.2568 cm^3
• Polarizability: 20.33265 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%