ethyl 2-[N-(3,4-dichlorophenyl)-1-phenylformamido]propanoate

• ChemBase ID: 157070
• Molecular Formular: C18H17Cl2NO3
• Molecular Mass: 366.23848
• Monoisotopic Mass: 365.05854877
• SMILES: CCOC(=O)C(C)N(c1ccc(c(c1)Cl)Cl)C(=O)c1ccccc1
• Canonical SMILES: CCOC(=O)C(N(C(=O)c1ccccc1)c1ccc(c(c1)Cl)Cl)C
• InChI: InChI=1S/C18H17Cl2NO3/c1-3-24-18(23)12(2)21(14-9-10-15(19)16(20)11-14)17(22)13-7-5-4-6-8-13/h4-12H,3H2,1-2H3
• InChIKey: SLCGUGMPSUYJAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[N-(3,4-dichlorophenyl)-1-phenylformamido]propanoate
• IUPAC Traditional name: benzoylprop ethyl
• Synonyms: Benzoylprop-ethyl; 新燕灵

Database IDs

• CAS Number: 22212-55-1
• EC Number: 244-845-5
• MDL Number: MFCD00143676
• Beilstein Number: 2899940
• PubChem SID: 162251207; 24868808; 24899163
• PubChem CID: 31068

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.6867356
• LogD (pH = 7.4): 4.6867356
• Log P: 4.6867356
• Molar Refractivity: 94.4132 cm^3
• Polarizability: 36.70614 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: UE7550000
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3082
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-50/53
• Safety Statements: 24-60-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H410
• GHS Precautionary statements: P273-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3082 9/PG 3

Product Information

• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 100 mg
• Empirical Formula (Hill Notation): C18H17Cl2NO3

DETAILS

Sigma Aldrich - 31476

Legal Information
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