3,3-dimethyl-1-[4-(propan-2-yl)phenyl]urea

• ChemBase ID: 156259
• Molecular Formular: C12H18N2O
• Molecular Mass: 206.28412
• Monoisotopic Mass: 206.14191321
• SMILES: CC(C)c1ccc(cc1)NC(=O)N(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-dimethyl-1-[4-(propan-2-yl)phenyl]urea
• IUPAC Traditional name: tolkan
• Synonyms: Isoproturon solution; N,N-Dimethyl-N'-[4-(1-methylethyl)phenyl]urea; N,N-Dimethyl-N'-(4-isopropylphenyl)urea; 3-p-Cumenyl-1,1-dimethylurea; Alon; Arelon R; CGA 18731; CL 12150; DPX 6774; Graminon; HOE 16410; Harpun; Izoturon; Protugan; Tolkan; Isoproturon; 3-(4-Isopropylphenyl)-1,1-dimethylurea; Isoproturon; 异丙隆 溶液; 3-(4-异丙基苯基)-1,1-二甲基脲; 异丙隆

Database IDs

• CAS Number: 34123-59-6
• EC Number: 251-835-4; 200-835-2
• MDL Number: MFCD00078684
• Beilstein Number: 2214033
• PubChem SID: 24869492; 24862188; 162250397
• PubChem CID: 36679

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: 23.629904 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 100 °C; 2 °C; 212 °F; 35.6 °F

Safety Information

• RTECS: YT0170000
• European Hazard Symbols: Flammable (F); Nature polluting (N); Harmful (Xn)
• UN Number: 1648; 3077
• German water hazard class: 2; 3
• Hazard Class: 3; 9
• Packing Group: 2; 3
• Risk Statements: 11-20/21/22-36; 40-50/53
• Safety Statements: 16-36/37; 36/37-60-61
• GHS Pictograms: GHS02; GHS07; GHS08; GHS09
• GHS Signal Word: Danger; Warning
• GHS Hazard statements: H225-H302-H312-H319-H332; H351-H410
• GHS Precautionary statements: P210-P280-P305 + P351 + P338; P273-P281-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves; 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

Product Information

• Concentration: 100 ng/μL in acetonitrile
• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C12H18N2O

DETAILS

Sigma Aldrich - 36137

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

Sigma Aldrich - 45867

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

Toronto Research Chemicals - I874500

Pre-and post-emergence herbicide for control of annual grasses and broad-leaved weeds. Herbicide.

REFERENCES

• Fournier, J.-C., et al.: Chemosphere, 4, 207 (1975)
• Gonzales, P., et al.: Weed Res., 23, 39 (1975)