methyl 2-(4-fluorophenyl)acetate

• ChemBase ID: 287337
• Molecular Formular: C9H9FO2
• Molecular Mass: 168.1649632
• Monoisotopic Mass: 168.05865775
• SMILES: O=C(OC)Cc1ccc(F)cc1
• Canonical SMILES: COC(=O)Cc1ccc(cc1)F
• InChI: InChI=1S/C9H9FO2/c1-12-9(11)6-7-2-4-8(10)5-3-7/h2-5H,6H2,1H3
• InChIKey: AJPPKGMEHMXPMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(4-fluorophenyl)acetate
• IUPAC Traditional name: methyl 2-(4-fluorophenyl)acetate
• Synonyms: Methyl 2-(4-fluorophenyl)acetate; 4-Fluorophenylacetic acid methyl ester; Methyl 4-fluorophenylacetate; 4-氟苯基乙酸甲酯

Database IDs

• CAS Number: 34837-84-8
• MDL Number: MFCD00800608
• PubChem SID: 180672868
• PubChem CID: 2733233

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8995901
• LogD (pH = 7.4): 1.8995901
• Log P: 1.8995901
• Molar Refractivity: 42.3511 cm^3
• Polarizability: 16.312311 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 95+%; 98%