1-(4-bromophenyl)-3-methoxy-3-methylurea

• ChemBase ID: 158195
• Molecular Formular: C9H11BrN2O2
• Molecular Mass: 259.09984
• Monoisotopic Mass: 258.0003896
• SMILES: CN(C(=O)Nc1ccc(cc1)Br)OC
• Canonical SMILES: CON(C(=O)Nc1ccc(cc1)Br)C
• InChI: InChI=1S/C9H11BrN2O2/c1-12(14-2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13)
• InChIKey: WLFDQEVORAMCIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromophenyl)-3-methoxy-3-methylurea
• IUPAC Traditional name: metobromuron
• Synonyms: N′-(4-Bromophenyl)-N-methoxy-N-methylurea; Metobromuron; N′-(4-溴苯基)-N-甲氧基-N-甲脲; 莠谷隆

Database IDs

• CAS Number: 3060-89-7
• EC Number: 221-301-5
• MDL Number: MFCD00017799
• Beilstein Number: 2103964
• PubChem SID: 162252331; 24862240; 24899197
• PubChem CID: 18290

CALCULATED PROPERTIES

• Acid pKa: 12.103413
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2446182
• LogD (pH = 7.4): 2.24461
• Log P: 2.2446184
• Molar Refractivity: 58.3641 cm^3
• Polarizability: 21.785044 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: YS3325000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319-H332
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 1000 mg
• Empirical Formula (Hill Notation): C9H11BrN2O2

DETAILS

Sigma Aldrich - 36162

Legal Information
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