N'-(3,4-dichlorophenyl)-N,N-dimethylcarbamimidic acid

• ChemBase ID: 105927
• Molecular Formular: C9H10Cl2N2O
• Molecular Mass: 233.0945
• Monoisotopic Mass: 232.01701831
• SMILES: CN(C)/C(=N/c1cc(Cl)c(Cl)cc1)/O
• Canonical SMILES: O/C(=N\c1ccc(c(c1)Cl)Cl)/N(C)C
• InChI: InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)
• InChIKey: XMTQQYYKAHVGBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(3,4-dichlorophenyl)-N,N-dimethylcarbamimidic acid
• IUPAC Traditional name: DCMU
• Synonyms: Diuron; 3-(3,4-DICHLOROPHENYL)-1,1-DIMETHYLUREA

Database IDs

• CAS Number: 330-54-1
• EC Number: 206-354-4
• PubChem SID: 162092898
• PubChem CID: 3120

CALCULATED PROPERTIES

• Acid pKa: 7.923031
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0619526
• LogD (pH = 7.4): 2.8955972
• Log P: 2.8815563
• Molar Refractivity: 60.1538 cm^3
• Polarizability: 22.144636 Å^3
• Polar Surface Area: 35.83 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157 °C
• Density: ca. 450 kg/m3 (bulk density)
• Vapor Pressure: 2.3E-9 hPa at 20 °C

Safety Information

• Storage Condition: Room Temperature (15-30°C), Protect from light
• RTECS: YS8925000
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 2588
• Hazard Class: 6.1
• Packing Group: III
• Australian Hazchem: 2X
• Risk Statements: R:22-40-48/22-50/53
• Safety Statements: S:13-22-23-37-46-60-61
• EU Classification: T7
• EU Hazard Identification Number: 6.1B
• Emergency Response Guidebook(ERG) Number: 151

Product Information

• Purity: ~80%

DETAILS

MP Biomedicals - 02195138

Yellow crystals
Purity: ~80%