methyl (2R)-2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoate

• ChemBase ID: 157178
• Molecular Formular: C16H13ClF3NO4
• Molecular Mass: 375.7269296
• Monoisotopic Mass: 375.04852024
• SMILES: C[C@H](C(=O)OC)Oc1ccc(cc1)Oc1c(cc(cn1)C(F)(F)F)Cl
• Canonical SMILES: COC(=O)[C@H](Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C
• InChI: InChI=1S/C16H13ClF3NO4/c1-9(15(22)23-2)24-11-3-5-12(6-4-11)25-14-13(17)7-10(8-21-14)16(18,19)20/h3-9H,1-2H3/t9-/m1/s1
• InChIKey: MFSWTRQUCLNFOM-SECBINFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2R)-2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoate
• IUPAC Traditional name: methyl (2R)-2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoate
• Synonyms: (R)-2-{4-[3-Chloro-5-(trifluoromethyl)-2-pyridyloxy]phenoxy}propanoic acid methyl ester; Haloxyfop-P-methyl; (R)-Methyl 2-(4-((3-chloro-5-(trifluoroMethyl)pyridin-2-yl)oxy)phenoxy)propanoate; Haloxyfop P-methyl solution; (R)-2-[4-(3-氯-5-三氟甲基-2-吡啶氧基)苯氧基]丙酸甲酯; 高效氟吡甲禾灵; 高效氟吡甲禾灵 溶液

Database IDs

• CAS Number: 72619-32-0
• EC Number: 406-250-0; 200-835-2
• MDL Number: MFCD04112762
• PubChem SID: 162251315; 24860812
• PubChem CID: 13363033

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.3671813
• LogD (pH = 7.4): 4.367182
• Log P: 4.367182
• Molar Refractivity: 83.0447 cm^3
• Polarizability: 31.788052 Å^3
• Polar Surface Area: 57.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 2 °C; 35.6 °F

Safety Information

• European Hazard Symbols: Flammable (F); Nature polluting (N); 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; 22-50/53
• Safety Statements: 16-36/37; 60-61
• GHS Pictograms: GHS02; GHS07; GHS09
• GHS Signal Word: Danger; Warning
• GHS Hazard statements: H225-H302-H312-H319-H332; H302-H410
• GHS Precautionary statements: P210-P280-P305 + P351 + P338; P273-P501
• Personal Protective Equipment: 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 3082 9/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 98%
• Concentration: 100 ng/μL in acetonitrile
• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C16H13ClF3NO4

DETAILS

Sigma Aldrich - 34043

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

Sigma Aldrich - 33197

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