(S)-cyano(3-phenoxyphenyl)methyl (1R,3R)-3-(2-chloro-3,3,3-trifluoroprop-1-en-1-yl)-2,2-dimethylcyclopropane-1-carboxylate

• ChemBase ID: 157041
• Molecular Formular: C23H19ClF3NO3
• Molecular Mass: 449.8500696
• Monoisotopic Mass: 449.10055581
• SMILES: CC1([C@H]([C@H]1C(=O)O[C@H](C#N)c1cccc(c1)Oc1ccccc1)/C=C(/C(F)(F)F)\Cl)C
• Canonical SMILES: N#C[C@H](c1cccc(c1)Oc1ccccc1)OC(=O)[C@@H]1[C@@H](C1(C)C)/C=C(/C(F)(F)F)\Cl
• InChI: InChI=1S/C23H19ClF3NO3/c1-22(2)17(12-19(24)23(25,26)27)20(22)21(29)31-18(13-28)14-7-6-10-16(11-14)30-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/t17-,18+,20-/m0/s1
• InChIKey: ZXQYGBMAQZUVMI-NSHGMRRFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (S)-cyano(3-phenoxyphenyl)methyl (1R,3R)-3-(2-chloro-3,3,3-trifluoroprop-1-en-1-yl)-2,2-dimethylcyclopropane-1-carboxylate
• IUPAC Traditional name: (S)-cyano(3-phenoxyphenyl)methyl (1R,3R)-3-(2-chloro-3,3,3-trifluoroprop-1-en-1-yl)-2,2-dimethylcyclopropane-1-carboxylate
• Synonyms: λ-Cyhalothrin; 高效氯氟氰菊酯

Database IDs

• CAS Number: 91465-08-6
• EC Number: 415-130-7
• MDL Number: MFCD07370148
• PubChem SID: 162251178; 24861138
• PubChem CID: 6440554

CALCULATED PROPERTIES

• Acid pKa: 10.619197
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.677481
• LogD (pH = 7.4): 5.6772227
• Log P: 5.6774845
• Molar Refractivity: 110.0142 cm^3
• Polarizability: 41.654907 Å^3
• Polar Surface Area: 59.32 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• RTECS: GZ1227780
• European Hazard Symbols: Nature polluting (N); Highly toxic (T+)
• UN Number: 2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 21-25-26-50/53
• Safety Statements: 28-36/37/39-38-45-60-61
• 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: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2810 6.1/PG 3

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C23H19ClF3NO3

DETAILS

Sigma Aldrich - 31058

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

Sigma Aldrich - 34325

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