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

• ChemBase ID: 126874
• Molecular Formular: C9H10Cl2N2O
• Molecular Mass: 233.0945
• Monoisotopic Mass: 232.01701831
• SMILES: Clc1ccc(NC(=O)N(C)C)cc1Cl
• Canonical SMILES: O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl
• 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: 1-(3,4-dichlorophenyl)-3,3-dimethylurea
• IUPAC Traditional name: dynex
• Synonyms: 3-(3,4-Dichlorophenyl)-1,1-dimethylurea; DCMU; Diuron; Diuron solution; Diuron; 3-(3,4-Dichlorophenyl)-1,1-dimethylurea; 3-(3,4-二氯苯)-1,1-二甲基脲; 敌草隆; 敌草隆 溶液; 3-(3,4-二氯苯基)-1,1-二甲基脲

Database IDs

• CAS Number: 330-54-1
• EC Number: 206-354-4; 200-835-2
• MDL Number: MFCD00018136
• Beilstein Number: 2215168
• Merck Index: 143382
• PubChem SID: 24869470; 24893687; 24868945; 24899247; 162221201
• PubChem CID: 3120
• CHEBI ID: 116509
• CHEMBL: 278489
• Chemspider ID: 3008
• KEGG ID: C18428
• Wikipedia Title: DCMU

CALCULATED PROPERTIES

• Acid pKa: 13.179979
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5328522
• LogD (pH = 7.4): 2.5328515
• Log P: 2.5328522
• Molar Refractivity: 59.0007 cm^3
• Polarizability: 22.021576 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 42 mg/L in water
• Melting Point: 157-160°C; 158°C
• Boiling Point: 180°C; 180-190°C dec.
• Flash Point: 2 °C; 35.6 °F
• Density: 1.48; 1.48 g/cm^3

Safety Information

• RTECS: YS8925000
• European Hazard Symbols: Flammable (F); Nature polluting (N); X; Harmful (Xn)
• UN Number: 1648; 3077; UN3077
• German water hazard class: 2; 3
• Hazard Class: 3; 9
• Packing Group: 2; 3; III
• Risk Statements: 11-20/21/22-36; 22-40-48/22-50/53
• Safety Statements: 13-36/37-46-60-61; 16-36/37; 2-13-36/37-46-60-61
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07; GHS08; GHS09
• GHS Signal Word: Danger; Warning
• GHS Hazard statements: H225-H302-H312-H319-H332; H302-H351-H373-H410; H351-H373-H400-H410-H302
• GHS Precautionary statements: P210-P280-P305 + P351 + P338; P260-P281-P273-P301+P312-P405-P501A; P273-P281-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves; Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges; Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1648 3/PG 2; UN 3077 9/PG 3
• Storage Temperature: 2-8°C

Pharmacology Properties

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

Product Information

• Purity: ≥98%; 97%
• Concentration: 100 ng/μL in acetonitrile
• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 500 mg
• Empirical Formula (Hill Notation): C9H10Cl2N2O

DETAILS

Sigma Aldrich - D2425

包装
100 g in poly bottle

Sigma Aldrich - 45463

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

Sigma Aldrich - 45851

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