3-nitrobenzene-1-carbothioamide

• ChemBase ID: 259870
• Molecular Formular: C7H6N2O2S
• Molecular Mass: 182.19974
• Monoisotopic Mass: 182.01499844
• SMILES: [N+](=O)(c1cc(C(=S)N)ccc1)[O-]
• Canonical SMILES: NC(=S)c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C7H6N2O2S/c8-7(12)5-2-1-3-6(4-5)9(10)11/h1-4H,(H2,8,12)
• InChIKey: HDQCHDWHHGEXQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitrobenzene-1-carbothioamide
• IUPAC Traditional name: 3-nitrobenzenecarbothioamide
• Synonyms: 3-nitrobenzene-1-carbothioamide; 3-Nitrothiobenzamide; 3-硝基硫代苯甲酰胺

Database IDs

• CAS Number: 70102-34-0
• MDL Number: MFCD09757586
• PubChem SID: 164315780
• PubChem CID: 12668182

CALCULATED PROPERTIES

• Acid pKa: 11.224359
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6537406
• LogD (pH = 7.4): 1.653798
• Log P: 1.6537399
• Molar Refractivity: 49.4478 cm^3
• Polarizability: 18.398365 Å^3
• Polar Surface Area: 69.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132 - 134°C
• Hydrophobicity(logP): 1.68

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P280H-P305+P351+P338

Product Information

• Purity: 95%; 97%