tert-butyl N-(3-fluorophenyl)carbamate

• ChemBase ID: 93518
• Molecular Formular: C11H14FNO2
• Molecular Mass: 211.2327632
• Monoisotopic Mass: 211.10085691
• SMILES: N(c1cc(ccc1)F)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)Nc1cccc(c1)F
• InChI: InChI=1S/C11H14FNO2/c1-11(2,3)15-10(14)13-9-6-4-5-8(12)7-9/h4-7H,1-3H3,(H,13,14)
• InChIKey: ZTELOKGOCXECBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(3-fluorophenyl)carbamate
• IUPAC Traditional name: tert-butyl N-(3-fluorophenyl)carbamate
• Synonyms: tert-Butyl (3-fluorophenyl)carbamate; 3-Fluoroaniline, N-BOC protected; 1-N-Boc-3-Fluoroaniline

Database IDs

• CAS Number: 81740-18-3
• MDL Number: MFCD04035656
• PubChem SID: 162080203
• PubChem CID: 2783370

CALCULATED PROPERTIES

• Acid pKa: 12.778452
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0269089
• LogD (pH = 7.4): 3.0269072
• Log P: 3.0269089
• Molar Refractivity: 56.5666 cm^3
• Polarizability: 21.116142 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%