3-amino-1-phenylurea hydrochloride

• ChemBase ID: 144916
• Molecular Formular: C7H10ClN3O
• Molecular Mass: 187.6268
• Monoisotopic Mass: 187.05123964
• SMILES: c1ccc(cc1)NC(=O)NN.Cl
• Canonical SMILES: NNC(=O)Nc1ccccc1.Cl
• InChI: InChI=1S/C7H9N3O.ClH/c8-10-7(11)9-6-4-2-1-3-5-6;/h1-5H,8H2,(H2,9,10,11);1H
• InChIKey: BNXHWDWODIHJEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-phenylurea hydrochloride
• IUPAC Traditional name: 3-amino-1-phenylurea hydrochloride
• Synonyms: 4-Phenylsemicarbazide hydrochloride; 4-苯基氨基脲 盐酸盐

Database IDs

• CAS Number: 5441-14-5
• EC Number: 226-628-7
• MDL Number: MFCD00012946
• PubChem SID: 24853253; 162239128
• PubChem CID: 79505

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: 215-217 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 99%
• Linear Formula: C6H5NHCONHNH2·HCl

DETAILS

Sigma Aldrich - 221600

Packaging
10 g in poly bottle