1-(3,5-dichloro-2,4-difluorophenyl)-3-(2,6-difluorobenzoyl)urea

• ChemBase ID: 158395
• Molecular Formular: C14H6Cl2F4N2O2
• Molecular Mass: 381.1092528
• Monoisotopic Mass: 379.97424568
• SMILES: c1cc(c(c(c1)F)C(=O)NC(=O)Nc1cc(c(c(c1F)Cl)F)Cl)F
• Canonical SMILES: O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F
• InChI: InChI=1S/C14H6Cl2F4N2O2/c15-5-4-8(12(20)10(16)11(5)19)21-14(24)22-13(23)9-6(17)2-1-3-7(9)18/h1-4H,(H2,21,22,23,24)
• InChIKey: CJDWRQLODFKPEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,5-dichloro-2,4-difluorophenyl)-3-(2,6-difluorobenzoyl)urea
• IUPAC Traditional name: teflubenzuron
• Synonyms: Teflubenzuron; 伏虫隆

Database IDs

• CAS Number: 83121-18-0
• MDL Number: MFCD00068254
• Beilstein Number: 8229925
• PubChem SID: 24869327; 162252531
• PubChem CID: 91734

CALCULATED PROPERTIES

• Acid pKa: 6.2363605
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.426711
• LogD (pH = 7.4): 3.3733027
• Log P: 4.4990907
• Molar Refractivity: 80.3093 cm^3
• Polarizability: 28.98251 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: CV3459590
• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C14H6Cl2F4N2O2

DETAILS

Sigma Aldrich - 45756

Legal Information
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