tert-butyl N-(4-formylphenyl)carbamate

• ChemBase ID: 73585
• Molecular Formular: C12H15NO3
• Molecular Mass: 221.2524
• Monoisotopic Mass: 221.10519335
• SMILES: N(c1ccc(cc1)C=O)C(=O)OC(C)(C)C
• Canonical SMILES: O=Cc1ccc(cc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C12H15NO3/c1-12(2,3)16-11(15)13-10-6-4-9(8-14)5-7-10/h4-8H,1-3H3,(H,13,15)
• InChIKey: SVQVBAUJEKSBEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(4-formylphenyl)carbamate
• IUPAC Traditional name: tert-butyl N-(4-formylphenyl)carbamate
• Synonyms: (4-Formylphenyl)-carbamic acid tert-butyl ester; 4-(Boc-amino)benzaldehyde; tert-Butyl (4-formylphenyl)carbamate; 4-Aminobenzaldehyde, N-BOC protected; (4-甲酰苯基)-氨基甲酸叔丁酯; 4-(Boc-氨基)苯甲醛

Database IDs

• CAS Number: 144072-30-0
• MDL Number: MFCD06245541
• PubChem SID: 162038504
• PubChem CID: 2771821

CALCULATED PROPERTIES

• Acid pKa: 12.77856
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5967093
• LogD (pH = 7.4): 2.5967076
• Log P: 2.5967093
• Molar Refractivity: 62.9342 cm^3
• Polarizability: 23.325241 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138-142 °C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-43
• Safety Statements: 36/37
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H334
• GHS Precautionary statements: P261-P342 + P311

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C12H15NO3

DETAILS

Sigma Aldrich - 709689

Packaging
250 mg in glass bottle