tert-butyl 4-fluorobenzoate

• ChemBase ID: 6901
• Molecular Formular: C11H13FO2
• Molecular Mass: 196.2181232
• Monoisotopic Mass: 196.08995788
• SMILES: c1c(ccc(c1)F)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(c1ccc(cc1)F)OC(C)(C)C
• InChI: InChI=1S/C11H13FO2/c1-11(2,3)14-10(13)8-4-6-9(12)7-5-8/h4-7H,1-3H3
• InChIKey: ZZLARVGXLOCKHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-fluorobenzoate
• IUPAC Traditional name: tert-butyl 4-fluorobenzoate
• Synonyms: t-Butyl 4-fluorobenzoate; tert-Butyl 4-fluorobenzoate 97%

Database IDs

• CAS Number: 58656-98-7
• MDL Number: MFCD01320759
• PubChem SID: 160970208
• PubChem CID: 2736444

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1733844
• LogD (pH = 7.4): 3.1733844
• Log P: 3.1733844
• Molar Refractivity: 52.1053 cm^3
• Polarizability: 19.946602 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 51-52°C/0.4mm

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false

Product Information

• Purity: 96%

DETAILS

Apollo Scientific Ltd - PC9850

Susceptible to nucleophilic aromatic substitution of fluorine by aliphatic amines: Synlett, 803 (1991).Enquire for other t-butyl esters.