ethyl 2-(4-fluorophenyl)acetate

• ChemBase ID: 68857
• Molecular Formular: C10H11FO2
• Molecular Mass: 182.1915432
• Monoisotopic Mass: 182.07430781
• SMILES: C(=O)(Cc1ccc(cc1)F)OCC
• Canonical SMILES: CCOC(=O)Cc1ccc(cc1)F
• InChI: InChI=1S/C10H11FO2/c1-2-13-10(12)7-8-3-5-9(11)6-4-8/h3-6H,2,7H2,1H3
• InChIKey: VMWJHHAOVXQCLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(4-fluorophenyl)acetate
• IUPAC Traditional name: ethyl 2-(4-fluorophenyl)acetate
• Synonyms: ethyl 2-(4-fluorophenyl)acetate; (4-Flurophenyl)acetic acid ethyl ester

Database IDs

• CAS Number: 587-88-2
• MDL Number: MFCD08235152
• PubChem SID: 162034587
• PubChem CID: 3013910

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.256398
• LogD (pH = 7.4): 2.256398
• Log P: 2.256398
• Molar Refractivity: 47.0997 cm^3
• Polarizability: 18.14105 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 29 - 31°C
• Hydrophobicity(logP): 2.492

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%