3-amino-1-(4-chlorophenyl)thiourea

• ChemBase ID: 52350
• Molecular Formular: C7H8ClN3S
• Molecular Mass: 201.67652
• Monoisotopic Mass: 201.01274595
• SMILES: NNC(=S)Nc1ccc(cc1)Cl
• Canonical SMILES: NNC(=S)Nc1ccc(cc1)Cl
• InChI: InChI=1S/C7H8ClN3S/c8-5-1-3-6(4-2-5)10-7(12)11-9/h1-4H,9H2,(H2,10,11,12)
• InChIKey: GFTWJLUVFRTLIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-(4-chlorophenyl)thiourea
• IUPAC Traditional name: 3-amino-1-(4-chlorophenyl)thiourea
• Synonyms: 4-(4-Chlorophenyl)-3-thiosemicarbazide; 4-(4-Chlorophenyl)-3-thiosemicarbazide; 4-(4-氯苯基)氨基硫脲

Database IDs

• CAS Number: 22814-92-2
• MDL Number: MFCD00041295
• Beilstein Number: 1818693
• PubChem SID: 162057113
• PubChem CID: 706988

CALCULATED PROPERTIES

• Acid pKa: 9.488119
• H Acceptors: 1
• H Donor: 3
• LogD (pH = 5.5): 2.0684795
• LogD (pH = 7.4): 2.0714145
• Log P: 2.0748491
• Molar Refractivity: 56.8775 cm^3
• Polarizability: 21.160393 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177-178°C(dec); ca 180°C dec.

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: P280H-P309-P310

Product Information

• Purity: 97%