(2-nitrophenyl)thiourea

• ChemBase ID: 52172
• Molecular Formular: C7H7N3O2S
• Molecular Mass: 197.21438
• Monoisotopic Mass: 197.02589748
• SMILES: N(C(=S)N)c1c(cccc1)[N+](=O)[O-]
• Canonical SMILES: NC(=S)Nc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C7H7N3O2S/c8-7(13)9-5-3-1-2-4-6(5)10(11)12/h1-4H,(H3,8,9,13)
• InChIKey: FLGZBEKWHFRZNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-nitrophenyl)thiourea
• IUPAC Traditional name: 2-nitrophenylthiourea
• Synonyms: 1-(2-Nitrophenyl)-2-thiourea; N-(2-Nitrophenyl)thiourea; N-(2-硝基苯基)硫脲

Database IDs

• CAS Number: 51039-84-0
• MDL Number: MFCD00041237
• Beilstein Number: 2972327
• PubChem SID: 162056935
• PubChem CID: 2760233

CALCULATED PROPERTIES

• Acid pKa: 7.7271414
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.7048261
• LogD (pH = 7.4): 1.5497742
• Log P: 1.7072644
• Molar Refractivity: 53.9091 cm^3
• Polarizability: 19.749268 Å^3
• Polar Surface Area: 81.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136-137°C; 136-140°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Toxic (T)
• UN Number: UN2811
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 25
• Safety Statements: 36-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301
• GHS Precautionary statements: P280F-P309-P310

Product Information

• Purity: 98+%