2-(4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoic acid

• ChemBase ID: 157067
• Molecular Formular: C15H12F3NO4
• Molecular Mass: 327.2552896
• Monoisotopic Mass: 327.07184253
• SMILES: CC(C(=O)O)Oc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F
• Canonical SMILES: OC(=O)C(Oc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F)C
• InChI: InChI=1S/C15H12F3NO4/c1-9(14(20)21)22-11-3-5-12(6-4-11)23-13-7-2-10(8-19-13)15(16,17)18/h2-9H,1H3,(H,20,21)
• InChIKey: YUVKUEAFAVKILW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoic acid
• IUPAC Traditional name: fluazifop
• Synonyms: Fluazifop solution; 2-[4-(5-Trifluoromethyl-2-pyridyloxy)phenoxy]propionic acid; Fluazifop; 氟草灵 溶液; 2-[4-(5-三氟甲基-2-吡啶氧基)苯氧基]丙酸; 氟草灵

Database IDs

• CAS Number: 69335-91-7
• EC Number: 205-500-4
• MDL Number: MFCD00270159
• Beilstein Number: 1552236; 552236
• PubChem SID: 162251204; 24899128; 24862934
• PubChem CID: 91701

CALCULATED PROPERTIES

• Acid pKa: 2.8835533
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0436382
• LogD (pH = 7.4): 0.12971207
• Log P: 3.6172428
• Molar Refractivity: 73.4708 cm^3
• Polarizability: 27.74183 Å^3
• Polar Surface Area: 68.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 24.8 °F; -4 °C

Safety Information

• RTECS: UA2935000
• European Hazard Symbols: Flammable (F); Nature polluting (N); Irritant (Xi); Harmful (Xn)
• UN Number: 1173; 1648; 3077
• German water hazard class: 1; 3
• Hazard Class: 3; 9
• Packing Group: 2; 3
• Risk Statements: 11-20/21/22-36; 11-36-66-67; 63-50/53
• Safety Statements: 16-26-33; 16-36/37; 36/37-60-61
• GHS Pictograms: GHS02; GHS07; GHS08; GHS09
• GHS Signal Word: Danger; Warning
• GHS Hazard statements: H225-H319-H336; H361-H400
• GHS Precautionary statements: P210-P261-P305 + P351 + P338; P273-P281
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves; Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1173 3/PG 2; UN 1648 3/PG 2; UN 3077 9/PG 3
• Supplemental Hazard Statements: Repeated exposure may cause skin dryness or cracking.
• Storage Temperature: 2-8°C

Product Information

• Concentration: 10 ng/μL in ethyl acetate; 100 μg/mL in acetonitrile
• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 5 mL
• Empirical Formula (Hill Notation): C15H12F3NO4

DETAILS

Sigma Aldrich - 32824

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

Sigma Aldrich - 31285

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