1-(4-chlorophenyl)-3,3-dimethylurea

• ChemBase ID: 110397
• Molecular Formular: C9H11ClN2O
• Molecular Mass: 198.64944
• Monoisotopic Mass: 198.05599066
• SMILES: CN(C)C(=O)Nc1ccc(Cl)cc1
• Canonical SMILES: CN(C(=O)Nc1ccc(cc1)Cl)C
• InChI: InChI=1S/C9H11ClN2O/c1-12(2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13)
• InChIKey: BMLIZLVNXIYGCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-3,3-dimethylurea
• IUPAC Traditional name: monuron
• Synonyms: Monuron; N-(4-Chlorophenyl)-N',N'-dimethylurea; Monuron; 3-(4-Chlorophenyl)-1,1-dimethylurea; 3-(p-CHLOROPHENYL)-1,1-DIMETHYLUREA, 80%; 灭草隆; N-(4-氯苯基)二甲基脲; 灭草隆; 3-(4-氯苯基)-1,1-二甲基脲

Database IDs

• CAS Number: 150-68-5
• EC Number: 205-766-1
• MDL Number: MFCD00018556
• Beilstein Number: 2097922
• Merck Index: 146261
• PubChem SID: 162096943; 24899245; 24862251; 24860095
• PubChem CID: 8800

CALCULATED PROPERTIES

• Acid pKa: 13.435819
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9288075
• LogD (pH = 7.4): 1.928807
• Log P: 1.9288075
• Molar Refractivity: 54.1959 cm^3
• Polarizability: 20.065592 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170-176°C; 173-174 °C(lit.)
• Density: 1.270

Safety Information

• RTECS: YS6300000
• European Hazard Symbols: Nature polluting (N); X; Harmful (Xn)
• UN Number: 3077; UN3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3; III
• Risk Statements: 22-40-50/53
• Safety Statements: 36/37-60-61
• TSCA Listed: 是
• GHS Pictograms: GHS07; GHS08; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H351-H410; H351-H400-H410-H302
• GHS Precautionary statements: P273-P281-P501; P281-P273-P301+P312-P308+P313-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Pharmacology Properties

• Gene Information: human ... EPHX2(2053)mouse ... Ephx2(13850)

Product Information

• Purity: 80%; 97%; 99%
• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 1000 mg
• Linear Formula: ClC6H4NHCON(CH3)2

DETAILS

MP Biomedicals - 05214845

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 332992

Packaging
500 g in flnt glass

Sigma Aldrich - 36174

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