1-[4-(4-methoxyphenoxy)phenyl]-3,3-dimethylurea

• ChemBase ID: 158428
• Molecular Formular: C16H18N2O3
• Molecular Mass: 286.32572
• Monoisotopic Mass: 286.13174245
• SMILES: CN(C)C(=O)Nc1ccc(cc1)Oc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Oc1ccc(cc1)NC(=O)N(C)C
• InChI: InChI=1S/C16H18N2O3/c1-18(2)16(19)17-12-4-6-14(7-5-12)21-15-10-8-13(20-3)9-11-15/h4-11H,1-3H3,(H,17,19)
• InChIKey: AMVYOVYGIJXTQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(4-methoxyphenoxy)phenyl]-3,3-dimethylurea
• IUPAC Traditional name: difenoxuron
• Synonyms: Difenoxurone; 枯莠隆

Database IDs

• CAS Number: 14214-32-5
• EC Number: 238-068-0
• MDL Number: MFCD00055446
• Beilstein Number: 5574828
• PubChem SID: 162252564; 24868916
• PubChem CID: 26576

CALCULATED PROPERTIES

• Acid pKa: 13.945344
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6673787
• LogD (pH = 7.4): 2.6673787
• Log P: 2.6673787
• Molar Refractivity: 82.0951 cm^3
• Polarizability: 31.026136 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: YT0180000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C16H18N2O3

DETAILS

Sigma Aldrich - 45444

Legal Information
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