3-butyl-1-(3,4-dichlorophenyl)-3-methylurea

• ChemBase ID: 108548
• Molecular Formular: C12H16Cl2N2O
• Molecular Mass: 275.17424
• Monoisotopic Mass: 274.0639685
• SMILES: CCCCN(C)C(=O)Nc1ccc(Cl)c(Cl)c1
• Canonical SMILES: CCCCN(C(=O)Nc1ccc(c(c1)Cl)Cl)C
• InChI: InChI=1S/C12H16Cl2N2O/c1-3-4-7-16(2)12(17)15-9-5-6-10(13)11(14)8-9/h5-6,8H,3-4,7H2,1-2H3,(H,15,17)
• InChIKey: CCGPUGMWYLICGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-butyl-1-(3,4-dichlorophenyl)-3-methylurea
• IUPAC Traditional name: neburon
• Synonyms: N-Butyl-N′-(3,4-dichlorophenyl)-N-methylurea; Neburon; 1-n-BUTYL-3-(3,4-DICHLOROPHENYL)-1-METHYLUREA TECHNICAL GRADE; N-丁基-N′-(3,4-二氯苯基)-N-甲基脲; 草不隆

Database IDs

• CAS Number: 555-37-3
• EC Number: 209-096-0
• MDL Number: MFCD00018140
• Beilstein Number: 2733280
• PubChem SID: 162096081; 24862255
• PubChem CID: 11145

CALCULATED PROPERTIES

• Acid pKa: 13.157613
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.8567512
• LogD (pH = 7.4): 3.8567505
• Log P: 3.8567512
• Molar Refractivity: 72.8743 cm^3
• Polarizability: 27.508379 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: YS3810000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Grade: PESTANAL®, analytical standard; TECHNICAL
• Empirical Formula (Hill Notation): C12H16Cl2N2O

DETAILS

MP Biomedicals - 05207791

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 36176

Legal Information
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