1-(3,4-dichlorophenyl)-3,3-bis(2H3)methylurea

• ChemBase ID: 157479
• Molecular Formular: C9H10Cl2N2O
• Molecular Mass: 233.0945
• Monoisotopic Mass: 232.01701831
• SMILES: CN(C(=O)Nc1ccc(c(c1)Cl)Cl)C
• 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-bis(^2H₃)methylurea
• IUPAC Traditional name: 1-(3,4-dichlorophenyl)-3,3-bis(^2H₃)methylurea
• Synonyms: 3-(3,4-Dichlorophenyl)-1,1-dimethylurea-d6; Diuron-d6; 3-(3,4-二氯苯基)-1,1-二甲基脲-d6; 敌草隆-d6

Database IDs

• CAS Number: 1007536-67-5
• MDL Number: MFCD01632291
• PubChem SID: 162251616; 24860781
• PubChem CID: 16212191

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: 22.021599 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+6

Safety Information

• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-40-48/22-50/53
• Safety Statements: 13-36/37-46-60-61
• GHS Pictograms: GHS07; GHS08; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H351-H373-H410
• GHS Precautionary statements: P273-P281-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C9H4D6Cl2N2O

DETAILS

Sigma Aldrich - 34018

Legal Information
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