tert-butyl 2-fluoroprop-2-enoate

• ChemBase ID: 93686
• Molecular Formular: C7H11FO2
• Molecular Mass: 146.1594432
• Monoisotopic Mass: 146.07430781
• SMILES: O(C(C)(C)C)C(=O)C(=C)F
• Canonical SMILES: O=C(C(=C)F)OC(C)(C)C
• InChI: InChI=1S/C7H11FO2/c1-5(8)6(9)10-7(2,3)4/h1H2,2-4H3
• InChIKey: PRFZRHRJCVTLFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-fluoroprop-2-enoate
• IUPAC Traditional name: tert-butyl 2-fluoroprop-2-enoate
• Synonyms: tert-Butyl 2-fluoroprop-2-enoate; tert-Butyl 2-fluoroacrylate 97%

Database IDs

• CAS Number: 85345-86-4
• MDL Number: MFCD03094101
• PubChem SID: 162080371
• PubChem CID: 2778141

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8937439
• LogD (pH = 7.4): 1.8937439
• Log P: 1.8937439
• Molar Refractivity: 36.069 cm^3
• Polarizability: 13.914 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 124°C

Safety Information

• Storage Warning: Toxic