3-amino-1-phenylurea

• ChemBase ID: 27374
• Molecular Formular: C7H9N3O
• Molecular Mass: 151.16586
• Monoisotopic Mass: 151.07456192
• SMILES: C(=O)(Nc1ccccc1)NN
• Canonical SMILES: NNC(=O)Nc1ccccc1
• InChI: InChI=1S/C7H9N3O/c8-10-7(11)9-6-4-2-1-3-5-6/h1-5H,8H2,(H2,9,10,11)
• InChIKey: MOCKWYUCPREFCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-phenylurea
• IUPAC Traditional name: 3-amino-1-phenylurea
• Synonyms: N-Phenylhydrazinecarboxamide; N-Phenylhydrazinecarboxamide; Anilinoformylhydrazine; 3-amino-1-phenylurea; 4-Phenylsemicarbazide; 4-苯基氨基脲

Database IDs

• CAS Number: 537-47-3
• EC Number: 208-669-2
• MDL Number: MFCD00007590
• Beilstein Number: 511107
• Merck Index: 147312
• PubChem SID: 24898414; 160990681
• PubChem CID: 10837

CALCULATED PROPERTIES

• Acid pKa: 12.865093
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 0.5798691
• LogD (pH = 7.4): 0.5809201
• Log P: 0.58093494
• Molar Refractivity: 44.0818 cm^3
• Polarizability: 15.930914 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122-125 °C(lit.); 123-125°C; 123-127 °C; 215 - 217°C
• Hydrophobicity(logP): -0.215

Safety Information

• Storage Warning: Air Sensitive; IRRITANT
• German water hazard class: 3
• TSCA Listed: false; 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥98.5% (N); 97%; 98+%; null%
• Grade: puriss.
• Quality: for the detection of aldehydes and ketones
• Linear Formula: C6H5NHCONHNH2

DETAILS

Sigma Aldrich - P34808

Packaging
5 g in glass bottle