3,3-bis(2H3)methyl-1-[4-(propan-2-yl)phenyl]urea

• ChemBase ID: 157463
• Molecular Formular: C12H18N2O
• Molecular Mass: 206.28412
• Monoisotopic Mass: 206.14191321
• SMILES: CN(C(=O)Nc1ccc(cc1)C(C)C)C
• Canonical SMILES: O=C(N(C)C)Nc1ccc(cc1)C(C)C
• InChI: InChI=1S/C12H18N2O/c1-9(2)10-5-7-11(8-6-10)13-12(15)14(3)4/h5-9H,1-4H3,(H,13,15)
• InChIKey: PUIYMUZLKQOUOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-bis(^2H₃)methyl-1-[4-(propan-2-yl)phenyl]urea
• IUPAC Traditional name: 1-(4-isopropylphenyl)-3,3-bis(^2H₃)methylurea
• Synonyms: 3-(4-Isopropylphenyl)-1,1-dimethylurea-d6; Isoproturon-d6; 3-(4-异丙基苯基)-1,1-二甲基脲-d6; 异丙隆-d6

Database IDs

• CAS Number: 217487-17-7
• MDL Number: MFCD01632296
• PubChem SID: 24860780; 162251600
• PubChem CID: 16212190

CALCULATED PROPERTIES

• Acid pKa: 13.785342
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.569772
• LogD (pH = 7.4): 2.5697718
• Log P: 2.569772
• Molar Refractivity: 63.5819 cm^3
• Polarizability: 23.62994 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• 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: 40-50/53
• Safety Statements: 36/37-60-61
• GHS Pictograms: GHS08; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H351-H410
• GHS Precautionary statements: P273-P281-P501
• Personal Protective Equipment: Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C12H12D6N2O

DETAILS

Sigma Aldrich - 34017

Legal Information
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