methyl 4-(acetyloxy)-2-fluorobenzoate

• ChemBase ID: 303737
• Molecular Formular: C10H9FO4
• Molecular Mass: 212.1744632
• Monoisotopic Mass: 212.04848699
• SMILES: CC(=O)Oc1ccc(c(c1)F)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(cc1F)OC(=O)C
• InChI: InChI=1S/C10H9FO4/c1-6(12)15-7-3-4-8(9(11)5-7)10(13)14-2/h3-5H,1-2H3
• InChIKey: IJNFVKQEKFGOEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(acetyloxy)-2-fluorobenzoate
• IUPAC Traditional name: methyl 4-(acetyloxy)-2-fluorobenzoate
• Synonyms: Dimethyl 2-fluoroterephthalate; 2-氟对苯二甲酸二甲酯

Database IDs

• CAS Number: 5292-47-7
• EC Number: 226-135-7
• MDL Number: MFCD00042266

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7266856
• LogD (pH = 7.4): 1.7266856
• Log P: 1.7266856
• Molar Refractivity: 49.4321 cm^3
• Polarizability: 18.989103 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder
• Melting Point: 81-83°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%