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

• ChemBase ID: 127405
• Molecular Formular: C12H17NO2
• Molecular Mass: 207.26888
• Monoisotopic Mass: 207.12592879
• SMILES: O=C(Oc1ccccc1C(C)CC)NC
• Canonical SMILES: CCC(c1ccccc1OC(=O)NC)C
• InChI: InChI=1S/C12H17NO2/c1-4-9(2)10-7-5-6-8-11(10)15-12(14)13-3/h5-9H,4H2,1-3H3,(H,13,14)
• InChIKey: DIRFUJHNVNOBMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(butan-2-yl)phenyl N-methylcarbamate
• IUPAC Traditional name: bassa
• Synonyms: Fenobucarb; Fenobucarb; Fenobucarb; Baycarb; 仲丁威; 仲丁威

Database IDs

• CAS Number: 3766-81-2
• EC Number: 223-188-8
• MDL Number: MFCD00053081
• Beilstein Number: 2052332
• PubChem SID: 162221726; 24899095; 24868987
• PubChem CID: 19588
• CHEBI ID: 34304
• CHEMBL: 226650
• Chemspider ID: 18452
• KEGG ID: C14425
• Wikipedia Title: Fenobucarb

CALCULATED PROPERTIES

• Acid pKa: 14.77124
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1602151
• LogD (pH = 7.4): 3.1602151
• Log P: 3.1602151
• Molar Refractivity: 59.5556 cm^3
• Polarizability: 23.175667 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: insoluble in water
• Apperance: Pale yellow or pale red liquid
• Flash Point: >100 °C; >212 °F

Safety Information

• RTECS: FB5425000
• 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 1000 mg
• Empirical Formula (Hill Notation): C12H17NO2

DETAILS

Sigma Aldrich - 45488

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