benzyl 2-cyano-2-[2-nitro-5-(trifluoromethyl)phenyl]acetate

• ChemBase ID: 22275
• Molecular Formular: C17H11F3N2O4
• Molecular Mass: 364.2754496
• Monoisotopic Mass: 364.0670915
• SMILES: C(=O)(C(c1c(ccc(c1)C(F)(F)F)[N+](=O)[O-])C#N)OCc1ccccc1
• Canonical SMILES: N#CC(c1cc(ccc1[N+](=O)[O-])C(F)(F)F)C(=O)OCc1ccccc1
• InChI: InChI=1S/C17H11F3N2O4/c18-17(19,20)12-6-7-15(22(24)25)13(8-12)14(9-21)16(23)26-10-11-4-2-1-3-5-11/h1-8,14H,10H2
• InChIKey: KXVPEFWSHRPGBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 2-cyano-2-[2-nitro-5-(trifluoromethyl)phenyl]acetate
• IUPAC Traditional name: benzyl 2-cyano-2-[2-nitro-5-(trifluoromethyl)phenyl]acetate
• Synonyms: Cyano-(2-nitro-5-trifluoromethyl-phenyl)-acetic acid benzyl ester; alpha-Cyano-2-nitro-5-(trifluoromethyl)phenylacetic acid benzyl ester; Benzyl alpha-cyano-2-nitro-5-(trifluoromethyl)phenylacetate; 苄基-α-氰基-2-硝基-5-(三氟甲基)苯基乙酸酯

Database IDs

• CAS Number: 605668-92-6
• MDL Number: MFCD09800639
• PubChem SID: 160985582
• PubChem CID: 10861419

CALCULATED PROPERTIES

• Acid pKa: 7.904389
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.090115
• LogD (pH = 7.4): 3.9736671
• Log P: 4.0918217
• Molar Refractivity: 84.3125 cm^3
• Polarizability: 31.018831 Å^3
• Polar Surface Area: 93.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70-72°C; 70-72°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 90+%; 95%