3,3-dimethyl-1-[3-(trifluoromethyl)phenyl]urea

• ChemBase ID: 127447
• Molecular Formular: C10H11F3N2O
• Molecular Mass: 232.2023496
• Monoisotopic Mass: 232.08234764
• SMILES: O=C(Nc1cc(ccc1)C(F)(F)F)N(C)C
• Canonical SMILES: O=C(N(C)C)Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C10H11F3N2O/c1-15(2)9(16)14-8-5-3-4-7(6-8)10(11,12)13/h3-6H,1-2H3,(H,14,16)
• InChIKey: RZILCCPWPBTYDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dimethyl-1-[3-(trifluoromethyl)phenyl]urea
• IUPAC Traditional name: fluometuron
• Synonyms: 1,1-Dimethyl-3-[3-(trifluoromethyl)phenyl]urea; Fluometuron; 1,1-Dimethyl-3-(α,α,α-trifluoro-m-tolyl)-urea; 3-(3-Trifluoromethylphenyl)-1,1-dimethylurea; 3-(m-Trifluoromethylphenyl)-1,1-dimethylurea; C 2059; Ciba 2059; Cotoran; Cotoran 85DF; Fluomethuron; Lanex; N,N-Dimethyl-N′-[3-(trifluoromethyl)phenyl]urea; N-(3-Trifluoromethylphenyl)-N′,N′-dimethylurea; N-(m-Trifluoromethylphenyl)-N′,N′-dimethylurea; Pakhtaran; Fluometuron; 1,1-二甲基-3-[3-(三氟甲基)苯基]脲; 伏草隆; 伏草隆

Database IDs

• CAS Number: 2164-17-2
• EC Number: 218-500-4
• MDL Number: MFCD00018012
• Beilstein Number: 2217354
• PubChem SID: 24869010; 24899195; 162221768
• PubChem CID: 16562
• Chemspider ID: 15702
• Wikipedia Title: Fluometuron

CALCULATED PROPERTIES

• Acid pKa: 13.216207
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2026112
• LogD (pH = 7.4): 2.2026107
• Log P: 2.2026112
• Molar Refractivity: 55.3648 cm^3
• Polarizability: 19.395214 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 90 ppm (0.0105%) at 20 °C in water
• Melting Point: 163 - 164°C
• Density: 1.39 g/cm^3

Safety Information

• RTECS: YT1575000
• 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, Gloves

Product Information

• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 1000 mg
• Empirical Formula (Hill Notation): C10H11F3N2O

DETAILS

Sigma Aldrich - 45502

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH