propan-2-yl N-(3,4-diethoxyphenyl)carbamate

• ChemBase ID: 156932
• Molecular Formular: C14H21NO4
• Molecular Mass: 267.32084
• Monoisotopic Mass: 267.14705816
• SMILES: CCOc1ccc(cc1OCC)NC(=O)OC(C)C
• Canonical SMILES: CCOc1cc(ccc1OCC)NC(=O)OC(C)C
• InChI: InChI=1S/C14H21NO4/c1-5-17-12-8-7-11(9-13(12)18-6-2)15-14(16)19-10(3)4/h7-10H,5-6H2,1-4H3,(H,15,16)
• InChIKey: LNJNFVJKDJYTEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl N-(3,4-diethoxyphenyl)carbamate
• IUPAC Traditional name: isopropyl N-(3,4-diethoxyphenyl)carbamate
• Synonyms: Isopropyl N-(3,4-diethoxyphenyl)carbamate; Diethofencarb; N-3,4-二乙氧苯基氨基甲酸异丙酯; 乙霉威

Database IDs

• CAS Number: 87130-20-9
• EC Number: 403-870-3
• MDL Number: MFCD00274591
• PubChem SID: 162251069; 24860871
• PubChem CID: 91742

CALCULATED PROPERTIES

• Acid pKa: 13.098443
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0019038
• LogD (pH = 7.4): 3.0019028
• Log P: 3.0019038
• Molar Refractivity: 74.1356 cm^3
• Polarizability: 28.31564 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: EZ4215700
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C14H21NO4

DETAILS

Sigma Aldrich - 34087

Legal Information
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