2-(propan-2-yl)phenyl N-methylcarbamate

• ChemBase ID: 158425
• Molecular Formular: C11H15NO2
• Molecular Mass: 193.2423
• Monoisotopic Mass: 193.11027873
• SMILES: CC(C)c1ccccc1OC(=O)NC
• Canonical SMILES: CNC(=O)Oc1ccccc1C(C)C
• InChI: InChI=1S/C11H15NO2/c1-8(2)9-6-4-5-7-10(9)14-11(13)12-3/h4-8H,1-3H3,(H,12,13)
• InChIKey: QBSJMKIUCUGGNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(propan-2-yl)phenyl N-methylcarbamate
• IUPAC Traditional name: isoprocarb
• Synonyms: 2-Isopropylphenyl N-methylcarbamate; Isoprocarb; 2-(1-Methylethyl)phenol 1-(N-methylcarbamate); 2-Isopropylphenyl Methylcarbamate; BAY 39731; ENT 25670; Etrofolan; MIPC; Mipcin; Mipcine; NSC 191479; OMS 32; PPC 3; Ro 7-5050; o-Cumenyl N-Methylcarbamate; o-Cumenyl Methylcarbamate; o-Isopropylphenol Methylcarbamate; Isoprocarb; 2-异丙苯基 N-甲基氨基甲酸酯; 异丙威

Database IDs

• CAS Number: 2631-40-5
• EC Number: 220-114-6
• MDL Number: MFCD00053078
• Beilstein Number: 1875020
• PubChem SID: 24869067; 162252561; 24899158
• PubChem CID: 17517

CALCULATED PROPERTIES

• Acid pKa: 14.771246
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.7156465
• LogD (pH = 7.4): 2.7156465
• Log P: 2.7156465
• Molar Refractivity: 54.9546 cm^3
• Polarizability: 21.334436 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: White Solid
• Melting Point: 94-96°C

Safety Information

• Storage Condition: Refrigerator
• RTECS: FB7880000
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-50/53
• Safety Statements: 60-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H410
• GHS Precautionary statements: P273-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 500 mg
• Empirical Formula (Hill Notation): C11H15NO2

DETAILS

Sigma Aldrich - 45541

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

Toronto Research Chemicals - I822400

Isoprocarb is a non-systematic carbamate insecticide. Isoprocarb functions by reversibly inactivating the enzyme acetylcholinesterase in insects.

REFERENCES

• Voss, G.: Anzeig. Schaedling., 40, 73 (1967)
• Metcalf, R.L. et al.: J. Agric. Food Chem., 15, 1022 (1967)
• Nishioka, T. et al.: Pest. Biochem. Physiol., 6, 320 (1967)