1-(4-bromo-3-chlorophenyl)-3-methoxy-3-methylurea

• ChemBase ID: 158173
• Molecular Formular: C9H10BrClN2O2
• Molecular Mass: 293.5449
• Monoisotopic Mass: 291.96141725
• SMILES: CN(C(=O)Nc1ccc(c(c1)Cl)Br)OC
• Canonical SMILES: CON(C(=O)Nc1ccc(c(c1)Cl)Br)C
• InChI: InChI=1S/C9H10BrClN2O2/c1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)
• InChIKey: NLYNUTMZTCLNOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromo-3-chlorophenyl)-3-methoxy-3-methylurea
• IUPAC Traditional name: chlorbromuron
• Synonyms: Chlorbromuron; Chlorobromouron; 氯溴隆; 氯溴隆

Database IDs

• CAS Number: 13360-45-7
• EC Number: 236-411-9
• MDL Number: MFCD00055474
• Beilstein Number: 2128736
• PubChem SID: 24868852; 162252309
• PubChem CID: 25912

CALCULATED PROPERTIES

• Acid pKa: 11.876701
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8486629
• LogD (pH = 7.4): 2.8486493
• Log P: 2.848663
• Molar Refractivity: 63.1689 cm^3
• Polarizability: 23.780514 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: YS2800000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H332
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C9H10BrClN2O2

DETAILS

Sigma Aldrich - 45377

Legal Information
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