butyl (2R)-2-[4-(4-cyano-2-fluorophenoxy)phenoxy]propanoate

• ChemBase ID: 157269
• Molecular Formular: C20H20FNO4
• Molecular Mass: 357.3755032
• Monoisotopic Mass: 357.13763635
• SMILES: CCCCOC(=O)[C@@H](C)Oc1ccc(cc1)Oc1ccc(cc1F)C#N
• Canonical SMILES: CCCCOC(=O)[C@H](Oc1ccc(cc1)Oc1ccc(cc1F)C#N)C
• InChI: InChI=1S/C20H20FNO4/c1-3-4-11-24-20(23)14(2)25-16-6-8-17(9-7-16)26-19-10-5-15(13-22)12-18(19)21/h5-10,12,14H,3-4,11H2,1-2H3/t14-/m1/s1
• InChIKey: TYIYMOAHACZAMQ-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl (2R)-2-[4-(4-cyano-2-fluorophenoxy)phenoxy]propanoate
• IUPAC Traditional name: butyl (2R)-2-[4-(4-cyano-2-fluorophenoxy)phenoxy]propanoate
• Synonyms: Butyl (R)-2-[4-(4-cyano-2-fluorophenoxy)phenoxy]propionate; Cyhalofop-butyl; (R)-2-[4-(4-氰基-2-氟苯氧基)苯氧基]丙酸丁酯; 氰氟草酯

Database IDs

• CAS Number: 122008-85-9
• MDL Number: MFCD01631151
• PubChem SID: 162251406
• PubChem CID: 180089

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.8312006
• LogD (pH = 7.4): 4.8312006
• Log P: 4.8312006
• Molar Refractivity: 93.9212 cm^3
• Polarizability: 36.49976 Å^3
• Polar Surface Area: 68.55 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 122 °C; 251.6 °F

Safety Information

• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-50
• Safety Statements: 61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H400
• GHS Precautionary statements: P273
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C20H20FNO4

DETAILS

Sigma Aldrich - 32753

Legal Information
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