ethyl N-[2-(4-phenoxyphenoxy)ethyl]carbamate

• ChemBase ID: 127406
• Molecular Formular: C17H19NO4
• Molecular Mass: 301.33706
• Monoisotopic Mass: 301.13140809
• SMILES: O=C(OCC)NCCOc1ccc(Oc2ccccc2)cc1
• Canonical SMILES: CCOC(=O)NCCOc1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C17H19NO4/c1-2-20-17(19)18-12-13-21-14-8-10-16(11-9-14)22-15-6-4-3-5-7-15/h3-11H,2,12-13H2,1H3,(H,18,19)
• InChIKey: HJUFTIJOISQSKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl N-[2-(4-phenoxyphenoxy)ethyl]carbamate
• IUPAC Traditional name: fenoxycarb
• Synonyms: Ethyl 2-(4-phenoxyphenoxy)ethylcarbamate; Fenoxycarb; Varikill; Insegal; Logic; Fenoxycarb; 2-(4-苯氧基苯氧基)乙基氨基甲酸乙酯; 双氧威/苯氧威

Database IDs

• CAS Number: 72490-01-8
• EC Number: 276-696-7
• MDL Number: MFCD00144303
• Beilstein Number: 6932817
• PubChem SID: 162221727; 24861161
• PubChem CID: 51605
• CHEBI ID: 5009
• CHEMBL: 15780
• Chemspider ID: 46739
• KEGG ID: C11078
• Unique Ingredient Identifier: JEN0LSV1G9
• Wikipedia Title: Fenoxycarb

CALCULATED PROPERTIES

• Acid pKa: 13.932651
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3138237
• LogD (pH = 7.4): 3.3138235
• Log P: 3.3138237
• Molar Refractivity: 82.5278 cm^3
• Polarizability: 32.440662 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53.5°C
• Flash Point: 224 °C; 435.2 °F

Safety Information

• RTECS: FD0423000
• European Hazard Symbols: Nature polluting (N)
• German water hazard class: 3
• Risk Statements: 50/53
• Safety Statements: 60-61
• GHS Pictograms: GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H410
• GHS Precautionary statements: P273-P501
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C17H19NO4

DETAILS

Sigma Aldrich - 34343

Legal Information
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