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

• ChemBase ID: 157108
• Molecular Formular: C19H20F3NO4
• Molecular Mass: 383.3616096
• Monoisotopic Mass: 383.13444279
• SMILES: CCCCOC(=O)[C@@H](C)Oc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F
• Canonical SMILES: CCCCOC(=O)[C@H](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/t13-/m1/s1
• InChIKey: VAIZTNZGPYBOGF-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl (2R)-2-(4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoate
• IUPAC Traditional name: butyl (2R)-2-(4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoate
• Synonyms: Butyl (R)-2-[4-(5-trifluoromethyl-2-pyridyloxy)phenoxy]propionate; Fluazifop-P-butyl; (R)-2-[4-(5-三氟甲基-2-吡啶氧基)苯氧基]丙酸丁酯; 精吡氟禾草灵

Database IDs

• CAS Number: 79241-46-6
• MDL Number: MFCD06199153
• PubChem SID: 162251245; 24870001; 24899121
• PubChem CID: 3033674

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: >122 °F; >50 °C

Safety Information

• RTECS: UA2950000
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 63-50/53
• Safety Statements: 29-36/37-46-60-61
• GHS Pictograms: GHS08; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H361d-H410
• GHS Precautionary statements: P273-P281-P501
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 3

Product Information

• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 100 mg
• Empirical Formula (Hill Notation): C19H20F3NO4

DETAILS

Sigma Aldrich - 31712

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