3-methyl-1,1-diphenylurea

• ChemBase ID: 146436
• Molecular Formular: C14H14N2O
• Molecular Mass: 226.27376
• Monoisotopic Mass: 226.11061308
• SMILES: CNC(=O)N(c1ccccc1)c1ccccc1
• Canonical SMILES: CNC(=O)N(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C14H14N2O/c1-15-14(17)16(12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2-11H,1H3,(H,15,17)
• InChIKey: IMFYAZJNDOZIFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1,1-diphenylurea
• IUPAC Traditional name: 3-methyl-1,1-diphenylurea
• Synonyms: 3-Methyl-1,1-diphenylurea; 3-甲基-1,1-二苯基脲

Database IDs

• CAS Number: 13114-72-2
• EC Number: 236-039-7
• MDL Number: MFCD00043722
• PubChem SID: 24863181; 162240632
• PubChem CID: 25711

CALCULATED PROPERTIES

• Acid pKa: 15.61847
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6231112
• LogD (pH = 7.4): 2.6231112
• Log P: 2.6231112
• Molar Refractivity: 67.3879 cm^3
• Polarizability: 25.9291 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172-174 °C(lit.)

Safety Information

• German water hazard class: 3
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 99%
• Linear Formula: (C6H5)2NCONHCH3

DETAILS

Sigma Aldrich - 372900

Packaging
25 g in poly bottle