methyl 2-[N-(3-chloro-4-fluorophenyl)-1-phenylformamido]propanoate

• ChemBase ID: 156699
• Molecular Formular: C17H15ClFNO3
• Molecular Mass: 335.7573032
• Monoisotopic Mass: 335.07244925
• SMILES: CC(C(=O)OC)N(c1ccc(c(c1)Cl)F)C(=O)c1ccccc1
• Canonical SMILES: COC(=O)C(N(C(=O)c1ccccc1)c1ccc(c(c1)Cl)F)C
• InChI: InChI=1S/C17H15ClFNO3/c1-11(17(22)23-2)20(13-8-9-15(19)14(18)10-13)16(21)12-6-4-3-5-7-12/h3-11H,1-2H3
• InChIKey: RBNIGDFIUWJJEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[N-(3-chloro-4-fluorophenyl)-1-phenylformamido]propanoate
• IUPAC Traditional name: flamprop-methyl
• Synonyms: Flamprop-methyl; 麦草氟甲酯

Database IDs

• CAS Number: 52756-25-9
• EC Number: 258-155-7
• MDL Number: MFCD00055319
• PubChem SID: 24869002; 162250836
• PubChem CID: 40521

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8685849
• LogD (pH = 7.4): 3.8685849
• Log P: 3.8685849
• Molar Refractivity: 85.0762 cm^3
• Polarizability: 32.68297 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >100 °C; >212 °F

Safety Information

• RTECS: UE8900000
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-51/53
• Safety Statements: 61
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H311
• GHS Precautionary statements: P280-P312
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C17H15ClFNO3

DETAILS

Sigma Aldrich - 45498

Legal Information
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