cyano(3-phenoxyphenyl)methyl 2-[4-(difluoromethoxy)phenyl]-3-methylbutanoate

• ChemBase ID: 156871
• Molecular Formular: C26H23F2NO4
• Molecular Mass: 451.4619264
• Monoisotopic Mass: 451.15951466
• SMILES: CC(C)C(c1ccc(cc1)OC(F)F)C(=O)OC(C#N)c1cccc(c1)Oc1ccccc1
• Canonical SMILES: N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)OC(F)F)C(C)C
• InChI: InChI=1S/C26H23F2NO4/c1-17(2)24(18-11-13-21(14-12-18)32-26(27)28)25(30)33-23(16-29)19-7-6-10-22(15-19)31-20-8-4-3-5-9-20/h3-15,17,23-24,26H,1-2H3
• InChIKey: GBIHOLCMZGAKNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyano(3-phenoxyphenyl)methyl 2-[4-(difluoromethoxy)phenyl]-3-methylbutanoate
• IUPAC Traditional name: Pay-Off
• Synonyms: α-Cyano-3-phenoxybenzyl 4-difluoromethoxy-α-isopropylphenylacetate; Flucythrinate; Flucythrinate solution; α-氰基-3-苯氧基苄基-4-二氟甲氧基-α-异丙基苯基乙酸酯; 氟氰戊菊酯; 氟氰戊菊酯 溶液

Database IDs

• CAS Number: 70124-77-5
• EC Number: 274-322-7
• MDL Number: MFCD00137383
• Beilstein Number: 2195795
• PubChem SID: 162251008; 24860272; 24862936
• PubChem CID: 50980

CALCULATED PROPERTIES

• Acid pKa: 10.618983
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.773195
• LogD (pH = 7.4): 6.772936
• Log P: 6.773198
• Molar Refractivity: 117.9935 cm^3
• Polarizability: 45.67076 Å^3
• Polar Surface Area: 68.55 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: 0 °F; -18 °C

Safety Information

• RTECS: CY1578620
• European Hazard Symbols: Flammable (F); Nature polluting (N); Toxic (T); Harmful (Xn)
• UN Number: 1145; 2810
• German water hazard class: 3
• Hazard Class: 3; 6.1
• Packing Group: 2; 3
• Risk Statements: 11-38-50/53-65-67; 20/21-25-50/53
• Safety Statements: 36/37-45-60-61; 60-61-62
• GHS Pictograms: GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301 + H331-H312-H410
• GHS Precautionary statements: P261-P273-P280-P301 + P310-P311-P501
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1145 3/PG 2; UN 2810 6.1/PG 3
• Storage Temperature: 2-8°C

Product Information

• Concentration: 10 ng/μL in cyclohexane
• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C26H23F2NO4

DETAILS

Sigma Aldrich - 33496

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

Sigma Aldrich - 36885

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