3,3-dimethyl-1-phenylurea

• ChemBase ID: 138264
• Molecular Formular: C9H12N2O
• Molecular Mass: 164.20438
• Monoisotopic Mass: 164.09496301
• SMILES: CN(C)C(=O)Nc1ccccc1
• Canonical SMILES: CN(C(=O)Nc1ccccc1)C
• InChI: InChI=1S/C9H12N2O/c1-11(2)9(12)10-8-6-4-3-5-7-8/h3-7H,1-2H3,(H,10,12)
• InChIKey: XXOYNJXVWVNOOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dimethyl-1-phenylurea
• IUPAC Traditional name: 1,1-dimethyl-3-phenylurea
• Synonyms: Fenuron; 1,1-Dimethyl-3-phenylurea; 1,1-Dimethyl-3-phenylurea; Fenuron; 非草隆; 1,1-二甲基-3-苯基脲; 1,1-二甲基-3-苯基脲; 非草隆

Database IDs

• CAS Number: 101-42-8
• EC Number: 202-941-4
• MDL Number: MFCD00025662
• Beilstein Number: 2208535
• PubChem SID: 24868997; 162232521
• PubChem CID: 7560

CALCULATED PROPERTIES

• Acid pKa: 13.473075
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.3247628
• LogD (pH = 7.4): 1.3247625
• Log P: 1.3247628
• Molar Refractivity: 49.3911 cm^3
• Polarizability: 18.181742 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: YT1450000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37
• Safety Statements: 24-26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Pharmacology Properties

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

Product Information

• Purity: 98%
• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C9H12N2O

DETAILS

Sigma Aldrich - 45494

Legal Information
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