4-methyl-3-nitrobenzene-1-carbothioamide

• ChemBase ID: 52504
• Molecular Formular: C8H8N2O2S
• Molecular Mass: 196.22632
• Monoisotopic Mass: 196.03064851
• SMILES: C(=S)(c1cc(c(cc1)C)[N+](=O)[O-])N
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1C)C(=S)N
• InChI: InChI=1S/C8H8N2O2S/c1-5-2-3-6(8(9)13)4-7(5)10(11)12/h2-4H,1H3,(H2,9,13)
• InChIKey: PGQMEJDSPAENNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-3-nitrobenzene-1-carbothioamide
• IUPAC Traditional name: 4-methyl-3-nitrobenzenecarbothioamide
• Synonyms: 4-Methyl-3-nitrothiobenzamide; 4-Methyl-3-nitrothiobenzamide; 4-甲基-3-硝基硫代苯酰胺

Database IDs

• MDL Number: MFCD09025715
• PubChem SID: 162057267
• PubChem CID: 45040726

CALCULATED PROPERTIES

• Acid pKa: 11.796412
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1671615
• LogD (pH = 7.4): 2.1671767
• Log P: 2.1671612
• Molar Refractivity: 55.4932 cm^3
• Polarizability: 20.16076 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 97%; 98%