tert-butyl N-(4-fluoro-2-formylphenyl)carbamate

• ChemBase ID: 100752
• Molecular Formular: C12H14FNO3
• Molecular Mass: 239.2428632
• Monoisotopic Mass: 239.09577153
• SMILES: Fc1cc(c(cc1)NC(=O)OC(C)(C)C)C=O
• Canonical SMILES: O=Cc1cc(F)ccc1NC(=O)OC(C)(C)C
• InChI: InChI=1S/C12H14FNO3/c1-12(2,3)17-11(16)14-10-5-4-9(13)6-8(10)7-15/h4-7H,1-3H3,(H,14,16)
• InChIKey: KRTNPYAOWNCJNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(4-fluoro-2-formylphenyl)carbamate
• IUPAC Traditional name: tert-butyl N-(4-fluoro-2-formylphenyl)carbamate
• Synonyms: tert-Butyl 4-fluoro-2-formylphenylcarbamate 97%; tert-Butyl (4-fluoro-2-formylphenyl)carbamate

Database IDs

• CAS Number: 844891-31-2
• MDL Number: MFCD07776962
• PubChem SID: 162086988
• PubChem CID: 11644385

CALCULATED PROPERTIES

• Acid pKa: 12.459987
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.739411
• LogD (pH = 7.4): 2.7394075
• Log P: 2.7394114
• Molar Refractivity: 63.1506 cm^3
• Polarizability: 23.055439 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%