N-cyclohexyl-N-methoxy-2,5-dimethylfuran-3-carboxamide

• ChemBase ID: 158116
• Molecular Formular: C14H21NO3
• Molecular Mass: 251.32144
• Monoisotopic Mass: 251.15214354
• SMILES: Cc1cc(c(o1)C)C(=O)N(C1CCCCC1)OC
• Canonical SMILES: CON(C(=O)c1cc(oc1C)C)C1CCCCC1
• InChI: InChI=1S/C14H21NO3/c1-10-9-13(11(2)18-10)14(16)15(17-3)12-7-5-4-6-8-12/h9,12H,4-8H2,1-3H3
• InChIKey: QTDRLOKFLJJHTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclohexyl-N-methoxy-2,5-dimethylfuran-3-carboxamide
• IUPAC Traditional name: furmecyclox
• Synonyms: N-Cyclohexyl-N-methoxy-2,5-dimethyl-3-furamide; Furmecyclox; N-环己基-N-甲氧基-2,5-二甲基-3-糠酰胺; 拌种胺

Database IDs

• CAS Number: 60568-05-0
• EC Number: 262-302-0
• MDL Number: MFCD00466943
• PubChem SID: 24861165; 162252252
• PubChem CID: 43359

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.76098
• LogD (pH = 7.4): 2.76098
• Log P: 2.76098
• Molar Refractivity: 70.107 cm^3
• Polarizability: 26.435791 Å^3
• Polar Surface Area: 42.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >100 °C; >212 °F

Safety Information

• RTECS: LT9970000
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 40-50/53
• Safety Statements: 36/37-60-61
• GHS Pictograms: GHS08; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H351-H410
• GHS Precautionary statements: P273-P281-P501
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3077 9/PG 3

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C14H21NO3

DETAILS

Sigma Aldrich - 34347

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