tert-butyl N-(3-fluoro-4-methylphenyl)carbamate

• ChemBase ID: 813250
• Molecular Formular: C12H16FNO2
• Molecular Mass: 225.2593432
• Monoisotopic Mass: 225.11650698
• SMILES: N(C(=O)OC(C)(C)C)c1cc(c(cc1)C)F
• Canonical SMILES: O=C(OC(C)(C)C)Nc1ccc(c(c1)F)C
• InChI: InChI=1S/C12H16FNO2/c1-8-5-6-9(7-10(8)13)14-11(15)16-12(2,3)4/h5-7H,1-4H3,(H,14,15)
• InChIKey: FKALRSFRYOILFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(3-fluoro-4-methylphenyl)carbamate
• IUPAC Traditional name: tert-butyl N-(3-fluoro-4-methylphenyl)carbamate
• Synonyms: TERT-BUTYL 3-FLUORO-4-METHYLPHENYLCARBAMATE

Database IDs

• CAS Number: 494789-04-7

CALCULATED PROPERTIES

• Acid pKa: 12.953334
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5403302
• LogD (pH = 7.4): 3.5403292
• Log P: 3.5403304
• Molar Refractivity: 61.6078 cm^3
• Polarizability: 22.87409 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%