ethyl (2R)-2-{4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy}propanoate

• ChemBase ID: 146183
• Molecular Formular: C18H16ClNO5
• Molecular Mass: 361.77634
• Monoisotopic Mass: 361.0717003
• SMILES: CCOC(=O)[C@@H](C)Oc1ccc(cc1)Oc1nc2ccc(cc2o1)Cl
• Canonical SMILES: CCOC(=O)[C@H](Oc1ccc(cc1)Oc1nc2c(o1)cc(cc2)Cl)C
• InChI: InChI=1S/C18H16ClNO5/c1-3-22-17(21)11(2)23-13-5-7-14(8-6-13)24-18-20-15-9-4-12(19)10-16(15)25-18/h4-11H,3H2,1-2H3/t11-/m1/s1
• InChIKey: PQKBPHSEKWERTG-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2R)-2-{4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy}propanoate
• IUPAC Traditional name: ethyl (2R)-2-{4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy}propanoate
• Synonyms: Ethyl (R)-2-{4-[(6-chlorobenzoxazol-2-yl)oxy]phenoxy}propionate; Fenoxaprop-P-ethyl; Fenoxaprop-P-ethyl; Ethyl (2R)-(+)-2-[4-(6-chlorobenzoxazol-2-yloxy)phenoxy]propionate; (R)-2-{4-[(6-氯苯并噁唑-2-基)氧]苯氧基}丙酸乙酯; 精乙基噁唑禾草灵; 精噁唑禾草灵; (2R)-(+)-2-[4-(6-氯苯并噁唑-2-基氧基)苯氧基]丙酸乙酯

Database IDs

• CAS Number: 71283-80-2
• MDL Number: MFCD01310637
• Beilstein Number: 8158010
• PubChem SID: 24878632; 24862914; 162240382
• PubChem CID: 91707

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.5002255
• LogD (pH = 7.4): 4.5002255
• Log P: 4.5002255
• Molar Refractivity: 89.8014 cm^3
• Polarizability: 36.702663 Å^3
• Polar Surface Area: 70.79 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79-84 °C(lit.)
• Optical Rotation: [α]20/D +29°, c = 1 in chloroform

Safety Information

• European Hazard Symbols: Nature polluting (N)
• UN Number: 3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 50/53
• Safety Statements: 60-61
• GHS Pictograms: GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H410
• GHS Precautionary statements: P273-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves; Eyeshields, Faceshields, Gloves
• RID/ADR: UN 3077 9/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%
• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C18H16ClNO5

DETAILS

Sigma Aldrich - 36851

Legal Information
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