2-{4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy}propanoic acid

• ChemBase ID: 157874
• Molecular Formular: C16H12ClNO5
• Molecular Mass: 333.72318
• Monoisotopic Mass: 333.04040017
• SMILES: CC(C(=O)O)Oc1ccc(cc1)Oc1nc2ccc(cc2o1)Cl
• Canonical SMILES: OC(=O)C(Oc1ccc(cc1)Oc1nc2c(o1)cc(cc2)Cl)C
• InChI: InChI=1S/C16H12ClNO5/c1-9(15(19)20)21-11-3-5-12(6-4-11)22-16-18-13-7-2-10(17)8-14(13)23-16/h2-9H,1H3,(H,19,20)
• InChIKey: MPPOHAUSNPTFAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy}propanoic acid
• IUPAC Traditional name: fenoxaprop
• Synonyms: 2-{4-[(6-Chlorobenzoxazol-2-yl)oxy]phenoxy}propionic acid; Fenoxaprop; 2-{4-[(6-氯苯并噁唑-2-基)氧]苯氧基}丙酸; 噁唑禾草灵

Database IDs

• CAS Number: 95617-09-7
• MDL Number: MFCD01311797
• Beilstein Number: 8395406
• PubChem SID: 24862911; 162252010
• PubChem CID: 86134

CALCULATED PROPERTIES

• Acid pKa: 3.2999873
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8146559
• LogD (pH = 7.4): 0.57141995
• Log P: 3.9975235
• Molar Refractivity: 80.2837 cm^3
• Polarizability: 32.789745 Å^3
• Polar Surface Area: 81.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: UA2452500
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• RID/ADR: UN 3077 9/PG 3
• Storage Temperature: 2-8°C

Product Information

• Grade: PESTANAL®, analytical standard
• Quality: racemate
• Empirical Formula (Hill Notation): C16H12ClNO5

DETAILS

Sigma Aldrich - 36849

Legal Information
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