propan-2-yl (2S)-2-[N-(3-chloro-4-fluorophenyl)-1-phenylformamido]propanoate

• ChemBase ID: 157998
• Molecular Formular: C19H19ClFNO3
• Molecular Mass: 363.8104632
• Monoisotopic Mass: 363.10374937
• SMILES: C[C@@H](C(=O)OC(C)C)N(c1ccc(c(c1)Cl)F)C(=O)c1ccccc1
• Canonical SMILES: CC(OC(=O)[C@@H](N(C(=O)c1ccccc1)c1ccc(c(c1)Cl)F)C)C
• InChI: InChI=1S/C19H19ClFNO3/c1-12(2)25-19(24)13(3)22(15-9-10-17(21)16(20)11-15)18(23)14-7-5-4-6-8-14/h4-13H,1-3H3/t13-/m0/s1
• InChIKey: IKVXBIIHQGXQRQ-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl (2S)-2-[N-(3-chloro-4-fluorophenyl)-1-phenylformamido]propanoate
• IUPAC Traditional name: isopropyl (2S)-2-[N-(3-chloro-4-fluorophenyl)-1-phenylformamido]propanoate
• Synonyms: Flamprop-isopropyl; Flamprop-M-isopropyl; 麦草氟异丙酯; 麦草氟间异丙酯

Database IDs

• CAS Number: 52756-22-6; 57973-67-8
• EC Number: 258-154-1; 261-051-4
• MDL Number: MFCD00078615
• PubChem SID: 24869324; 162252134; 24869000
• PubChem CID: 92366

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.641968
• LogD (pH = 7.4): 4.641968
• Log P: 4.641968
• Molar Refractivity: 94.2436 cm^3
• Polarizability: 36.344543 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >100 °C; >212 °F

Safety Information

• RTECS: AY3274600; AY3274700
• 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: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H312-H400
• GHS Precautionary statements: P273-P280
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• RID/ADR: UN 3077 9/PG 3

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C19H19ClFNO3

DETAILS

Sigma Aldrich - 45497

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

Sigma Aldrich - 45752

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH