(4-nitrophenyl)thiourea

• ChemBase ID: 52521
• Molecular Formular: C7H7N3O2S
• Molecular Mass: 197.21438
• Monoisotopic Mass: 197.02589748
• SMILES: N(C(=S)N)c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: NC(=S)Nc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C7H7N3O2S/c8-7(13)9-5-1-3-6(4-2-5)10(11)12/h1-4H,(H3,8,9,13)
• InChIKey: BLYAANPIHFKKMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-nitrophenyl)thiourea
• IUPAC Traditional name: thiourea, 3-(nitrophenyl)-
• Synonyms: 1-(4-Nitrophenyl)-2-thiourea; 1-(4-Nitrophenyl)-2-thiourea; N-(4-Nitrophenyl)thiourea; (4-nitrophenyl)thiourea; 1-(4-硝基苯基)-2-硫脲; 4-硝基苯硫脲

Database IDs

• CAS Number: 3696-22-8
• EC Number: 223-021-9
• MDL Number: MFCD00007304
• Beilstein Number: 2806574
• PubChem SID: 162057284; 24851909
• PubChem CID: 2760234

CALCULATED PROPERTIES

• Acid pKa: 9.390578
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.7072114
• LogD (pH = 7.4): 1.70307
• Log P: 1.7072644
• Molar Refractivity: 53.9091 cm^3
• Polarizability: 19.746634 Å^3
• Polar Surface Area: 81.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 206 °C (dec.)(lit.); 206°C(dec); ca 207°C dec.
• Hydrophobicity(logP): 1.136

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Toxic (T)
• UN Number: UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 25
• Safety Statements: 36-45; 45
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301
• GHS Precautionary statements: P280F-P309-P310; P301 + P310

Product Information

• Purity: 95%; 98%
• Linear Formula: O2NC6H4NHCSNH2

DETAILS

Sigma Aldrich - 199370

Packaging
5 g in glass bottle