(3-chloro-2,6-dimethoxyphenyl)(ethoxyimino)methyl benzoate

• ChemBase ID: 158427
• Molecular Formular: C18H18ClNO5
• Molecular Mass: 363.79222
• Monoisotopic Mass: 363.08735036
• SMILES: CCO/N=C(\c1c(ccc(c1OC)Cl)OC)/OC(=O)c1ccccc1
• Canonical SMILES: CCO/N=C(\c1c(OC)ccc(c1OC)Cl)/OC(=O)c1ccccc1
• InChI: InChI=1S/C18H18ClNO5/c1-4-24-20-17(25-18(21)12-8-6-5-7-9-12)15-14(22-2)11-10-13(19)16(15)23-3/h5-11H,4H2,1-3H3
• InChIKey: BZMIHNKNQJJVRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-chloro-2,6-dimethoxyphenyl)(ethoxyimino)methyl benzoate
• IUPAC Traditional name: benzoximate
• Synonyms: Benzoximate; 苯螨特

Database IDs

• CAS Number: 29104-30-1
• EC Number: 249-439-1
• MDL Number: MFCD00055458
• PubChem SID: 162252563
• PubChem CID: 5369793

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.62878
• LogD (pH = 7.4): 4.62878
• Log P: 4.62878
• Molar Refractivity: 94.2068 cm^3
• Polarizability: 36.39376 Å^3
• Polar Surface Area: 66.35 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C18H18ClNO5

DETAILS

Sigma Aldrich - 33397

Legal Information
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