tert-butyl 2-chloro-4-fluorobenzoate

• ChemBase ID: 99901
• Molecular Formular: C11H12ClFO2
• Molecular Mass: 230.6631832
• Monoisotopic Mass: 230.05098552
• SMILES: O(C(=O)c1ccc(cc1Cl)F)C(C)(C)C
• Canonical SMILES: Fc1ccc(c(c1)Cl)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H12ClFO2/c1-11(2,3)15-10(14)8-5-4-7(13)6-9(8)12/h4-6H,1-3H3
• InChIKey: XSXTUTSLQCTYJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-chloro-4-fluorobenzoate
• IUPAC Traditional name: tert-butyl 2-chloro-4-fluorobenzoate
• Synonyms: tert-Butyl 2-chloro-4-fluorobenzoate

Database IDs

• CAS Number: 911314-43-7
• MDL Number: MFCD09800898
• PubChem SID: 162086148
• PubChem CID: 26986096

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.777429
• LogD (pH = 7.4): 3.777429
• Log P: 3.777429
• Molar Refractivity: 56.9101 cm^3
• Polarizability: 21.89689 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant