tert-butyl N-[(4-formylphenyl)methyl]carbamate

• ChemBase ID: 69278
• Molecular Formular: C13H17NO3
• Molecular Mass: 235.27898
• Monoisotopic Mass: 235.12084341
• SMILES: C(=O)(NCc1ccc(cc1)C=O)OC(C)(C)C
• Canonical SMILES: O=Cc1ccc(cc1)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C13H17NO3/c1-13(2,3)17-12(16)14-8-10-4-6-11(9-15)7-5-10/h4-7,9H,8H2,1-3H3,(H,14,16)
• InChIKey: HRJJBEIFHFVBRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(4-formylphenyl)methyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(4-formylphenyl)methyl]carbamate
• Synonyms: tert-Butyl N-(4-formylbenzyl)carbamate; tert-Butyl (4-formylbenzyl)carbamate; 4-{[(tert-Butoxycarbonyl)amino]methyl}benzaldehyde; 4-(Aminomethyl)benzaldehyde, N-BOC protected

Database IDs

• CAS Number: 156866-52-3
• MDL Number: MFCD06659090
• PubChem SID: 162035005
• PubChem CID: 2794832

CALCULATED PROPERTIES

• Acid pKa: 14.339445
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.303614
• LogD (pH = 7.4): 2.303614
• Log P: 2.303614
• Molar Refractivity: 65.9884 cm^3
• Polarizability: 25.172949 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82.9-83.7°C

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%