cyano(3-phenoxyphenyl)methyl 2,2,3,3-tetramethylcyclopropane-1-carboxylate

• ChemBase ID: 156369
• Molecular Formular: C22H23NO3
• Molecular Mass: 349.42292
• Monoisotopic Mass: 349.1677936
• SMILES: CC1(C(C1(C)C)C(=O)OC(C#N)c1cccc(c1)Oc1ccccc1)C
• Canonical SMILES: N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C
• InChI: InChI=1S/C22H23NO3/c1-21(2)19(22(21,3)4)20(24)26-18(14-23)15-9-8-12-17(13-15)25-16-10-6-5-7-11-16/h5-13,18-19H,1-4H3
• InChIKey: XQUXKZZNEFRCAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyano(3-phenoxyphenyl)methyl 2,2,3,3-tetramethylcyclopropane-1-carboxylate
• IUPAC Traditional name: rody
• Synonyms: Fenpropathrin; 甲氰菊酯

Database IDs

• CAS Number: 39515-41-8
• EC Number: 254-485-0
• MDL Number: MFCD00144305
• Beilstein Number: 2673776
• PubChem SID: 24898940; 162250507; 24862787
• PubChem CID: 47326

CALCULATED PROPERTIES

• Acid pKa: 10.619197
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.8491225
• LogD (pH = 7.4): 4.848864
• Log P: 4.849126
• Molar Refractivity: 98.522 cm^3
• Polarizability: 38.94137 Å^3
• Polar Surface Area: 59.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >100 °C; >212 °F

Safety Information

• RTECS: GZ2090000
• European Hazard Symbols: Nature polluting (N); Highly toxic (T+)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 21-25-26-50/53
• Safety Statements: 28-36/37-38-45-60-61
• GHS Pictograms: GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H312-H330-H410
• GHS Precautionary statements: P260-P273-P280-P284-P301 + P310-P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges; Eyeshields, Faceshields, 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 2811 6.1/PG 2

Product Information

• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 250 mg
• Empirical Formula (Hill Notation): C22H23NO3

DETAILS

Sigma Aldrich - 31223

Legal Information
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