1-(3-chloro-4-methoxyphenyl)-3,3-dimethylurea

• ChemBase ID: 156142
• Molecular Formular: C10H13ClN2O2
• Molecular Mass: 228.67542
• Monoisotopic Mass: 228.06655535
• SMILES: CN(C)C(=O)Nc1ccc(c(c1)Cl)OC
• Canonical SMILES: COc1ccc(cc1Cl)NC(=O)N(C)C
• InChI: InChI=1S/C10H13ClN2O2/c1-13(2)10(14)12-7-4-5-9(15-3)8(11)6-7/h4-6H,1-3H3,(H,12,14)
• InChIKey: DSRNRYQBBJQVCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chloro-4-methoxyphenyl)-3,3-dimethylurea
• IUPAC Traditional name: metoxuron
• Synonyms: Metoxuron solution; Metoxuron; 甲氧隆 溶液; 甲氧隆

Database IDs

• CAS Number: 19937-59-8
• EC Number: 243-433-2; 200-835-2
• MDL Number: MFCD00055444
• Beilstein Number: 2128284
• PubChem SID: 162250280; 24862243; 24869337
• PubChem CID: 29863

CALCULATED PROPERTIES

• Acid pKa: 13.747236
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7711362
• LogD (pH = 7.4): 1.771136
• Log P: 1.7711362
• Molar Refractivity: 60.6591 cm^3
• Polarizability: 22.633066 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124-127 °C
• Flash Point: 2 °C; 35.6 °F

Safety Information

• RTECS: YS5775000
• European Hazard Symbols: Flammable (F); Nature polluting (N); Harmful (Xn)
• UN Number: 1648; 3077
• German water hazard class: 2
• Hazard Class: 3; 9
• Packing Group: 2; 3
• Risk Statements: 11-20/21/22-36; 50/53
• Safety Statements: 16-36/37; 60-61
• GHS Pictograms: GHS02; GHS07; GHS09
• GHS Signal Word: Danger; Warning
• GHS Hazard statements: H225-H302-H312-H319-H332; H410
• GHS Precautionary statements: P210-P280-P305 + P351 + P338; P273-P501
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter; Eyeshields, Gloves
• RID/ADR: UN 1648 3/PG 2; UN 3077 9/PG 3
• Storage Temperature: 2-8°C

Product Information

• Concentration: 100 ng/μL in acetonitrile
• Grade: PESTANAL®, analytical standard
• Suitability: passes test for identity (NMR)
• Empirical Formula (Hill Notation): C10H13ClN2O2

DETAILS

Sigma Aldrich - 45884

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

Sigma Aldrich - 36164

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