butyl 2-(4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoate

• ChemBase ID: 158094
• Molecular Formular: C19H20F3NO4
• Molecular Mass: 383.3616096
• Monoisotopic Mass: 383.13444279
• SMILES: CCCCOC(=O)C(C)Oc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F
• Canonical SMILES: CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F)C
• InChI: InChI=1S/C19H20F3NO4/c1-3-4-11-25-18(24)13(2)26-15-6-8-16(9-7-15)27-17-10-5-14(12-23-17)19(20,21)22/h5-10,12-13H,3-4,11H2,1-2H3
• InChIKey: VAIZTNZGPYBOGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl 2-(4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoate
• IUPAC Traditional name: fusilade
• Synonyms: Fluazifop-butyl; Fluazifop-butyl solution; 吡氟丁禾灵/丁基吡氟禾草灵; 丁基吡氟禾草灵 溶液

Database IDs

• CAS Number: 69806-50-4
• EC Number: 200-835-2; 274-125-6
• MDL Number: MFCD00870330
• PubChem SID: 162252230; 24862846
• PubChem CID: 50897

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.0870275
• LogD (pH = 7.4): 5.0870357
• Log P: 5.087036
• Molar Refractivity: 92.1135 cm^3
• Polarizability: 35.21685 Å^3
• Polar Surface Area: 57.65 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: 2 °C; 35.6 °F

Safety Information

• RTECS: UA3000000
• European Hazard Symbols: Flammable (F); Nature polluting (N); Toxic (T); Harmful (Xn)
• UN Number: 1648; 3082
• German water hazard class: 2; 3
• Hazard Class: 3; 9
• Packing Group: 2; 3
• Risk Statements: 11-20/21/22-36; 61-50/53
• Safety Statements: 16-36/37; 53-45-60-61
• GHS Pictograms: GHS02; GHS07; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H302-H312-H319-H332; H360-H410
• GHS Precautionary statements: P201-P273-P308 + P313-P501; P210-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter; Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1648 3/PG 2; UN 3082 9/PG 3
• Storage Temperature: 2-8°C

Product Information

• Concentration: 100 ng/μL in acetonitrile
• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C19H20F3NO4

DETAILS

Sigma Aldrich - 36783

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

Sigma Aldrich - 45858

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