(2-methyl-3-phenylphenyl)methyl (1S,3S)-3-(2-chloro-3,3,3-trifluoroprop-1-en-1-yl)-2,2-dimethylcyclopropane-1-carboxylate

• ChemBase ID: 126149
• Molecular Formular: C23H22ClF3O2
• Molecular Mass: 422.8677896
• Monoisotopic Mass: 422.12604228
• SMILES: Cl/C(=C\[C@@H]1[C@H](C(=O)OCc2cccc(c3ccccc3)c2C)C1(C)C)/C(F)(F)F
• Canonical SMILES: O=C([C@H]1[C@H](C1(C)C)/C=C(/C(F)(F)F)\Cl)OCc1cccc(c1C)c1ccccc1
• InChI: InChI=1S/C23H22ClF3O2/c1-14-16(10-7-11-17(14)15-8-5-4-6-9-15)13-29-21(28)20-18(22(20,2)3)12-19(24)23(25,26)27/h4-12,18,20H,13H2,1-3H3/t18-,20-/m1/s1
• InChIKey: OMFRMAHOUUJSGP-UYAOXDASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-methyl-3-phenylphenyl)methyl (1S,3S)-3-(2-chloro-3,3,3-trifluoroprop-1-en-1-yl)-2,2-dimethylcyclopropane-1-carboxylate
• IUPAC Traditional name: (2-methyl-3-phenylphenyl)methyl (1S,3S)-3-(2-chloro-3,3,3-trifluoroprop-1-en-1-yl)-2,2-dimethylcyclopropane-1-carboxylate
• Synonyms: Bifenthrin; Bifenthrin solution; 3-[(1Z)-2-Chloro-3,3,3-trifluoro-1-propenyl]-2,2-dimethylcyclopropanecarboxylic acid (2-methylbiphenyl-3-yl)methyl ester; Bifenthrin; 联苯菊酯 溶液; 3-[(1Z)-2-氯-3,3,3-三氟-1-丙烯基]-2,2-二甲基环丙烷羧酸(2-甲基联苯-3-基)甲基酯; 氟氯菊酯

Database IDs

• CAS Number: 82657-04-3
• MDL Number: MFCD00143694
• PubChem SID: 24863048; 24861109; 162220490
• PubChem CID: 10938769
• CHEMBL: 44019
• Chemspider ID: 9114004
• KEGG ID: C10980
• Unique Ingredient Identifier: 6B66JED0KN
• Wikipedia Title: Bifenthrin

CALCULATED PROPERTIES

• Lipinski's Rule of Five: false
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.589956
• LogD (pH = 7.4): 6.589956
• Log P: 6.589956
• Molar Refractivity: 109.1416 cm^3
• Polarizability: 42.191174 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 7

PROPERTIES

Physical Property

• Solubility: 0.1 mg/L in water
• Flash Point: 165 °C; 329 °F; 46.4 °F; 8 °C

Safety Information

• RTECS: GZ1227800
• European Hazard Symbols: Flammable (F); Nature polluting (N); Toxic (T); Harmful (Xn)
• UN Number: 1648; 2811
• German water hazard class: 2; 3
• Hazard Class: 3; 6.1
• Packing Group: 2; 3
• Risk Statements: 11-20/21/22-36-51/53; 20/21/22-50/53
• Safety Statements: 13-60-61; 16-26-36/37-61
• GHS Pictograms: GHS02; GHS06; GHS07; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H302-H312-H319-H332-H411; H301-H332-H410
• GHS Precautionary statements: P210-P273-P280-P305 + P351 + P338; P273-P301 + P310-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves; Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1648 3/PG 2; UN 2811 6.1/PG 3
• Storage Temperature: 2-8°C

Product Information

• Concentration: 100 ng/μL in acetonitrile
• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C23H22ClF3O2

DETAILS

Sigma Aldrich - 36993

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

Sigma Aldrich - 34314

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