(phenylamino)urea

• ChemBase ID: 128915
• Molecular Formular: C7H9N3O
• Molecular Mass: 151.16586
• Monoisotopic Mass: 151.07456192
• SMILES: c1ccc(cc1)NNC(=O)N
• Canonical SMILES: NC(=O)NNc1ccccc1
• InChI: InChI=1S/C7H9N3O/c8-7(11)10-9-6-4-2-1-3-5-6/h1-5,9H,(H3,8,10,11)
• InChIKey: AVKHCKXGKPAGEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (phenylamino)urea
• IUPAC Traditional name: phenicarbazide; 苯胺脲
• Synonyms: 1-Phenylsemicarbazide; Kryogenin; Phenicarbazide; 1-Phenylsemicarbazide; 1-Carbamoyl-2-phenylhydrazine; 2-Phenylhydrazinecarboxamide; 1-苯基氨基脲; 1-苯基半氨基脲

Database IDs

• CAS Number: 103-03-7
• EC Number: 203-072-3
• MDL Number: MFCD00007942
• Beilstein Number: 743311
• PubChem SID: 24854767; 162223217
• PubChem CID: 61002
• Chemspider ID: 54963
• KEGG ID: C19498
• Unique Ingredient Identifier: 1LR2578324
• Wikipedia Title: Phenicarbazide

CALCULATED PROPERTIES

• Acid pKa: 13.39557
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 0.7383692
• LogD (pH = 7.4): 0.7383688
• Log P: 0.7383692
• Molar Refractivity: 42.8232 cm^3
• Polarizability: 15.659436 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171-173°C; 171-174 °C; 171-174 °C(lit.)

Safety Information

• RTECS: FD0575000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22; 36/37/38-40
• Safety Statements: 26-36/37
• TSCA Listed: 是
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H302; H351-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥99.0% (N); 99%
• Grade: purum
• Linear Formula: C6H5NHNHCONH2

DETAILS

Sigma Aldrich - 245909

Packaging
10 g in glass bottle