tert-butyl N-[(4-methoxyphenyl)methylidene]carbamate

• ChemBase ID: 142884
• Molecular Formular: C13H17NO3
• Molecular Mass: 235.27898
• Monoisotopic Mass: 235.12084341
• SMILES: CC(C)(C)OC(=O)/N=C/c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)/C=N/C(=O)OC(C)(C)C
• InChI: InChI=1S/C13H17NO3/c1-13(2,3)17-12(15)14-9-10-5-7-11(16-4)8-6-10/h5-9H,1-4H3
• InChIKey: OLARTLQIVCKFTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(4-methoxyphenyl)methylidene]carbamate
• IUPAC Traditional name: tert-butyl N-[(4-methoxyphenyl)methylidene]carbamate
• Synonyms: 4-Methoxy-benzaldehyde N-(tert-butoxycarbonyl)imine; N-(4-Methoxyphenylmethylene)carbamic acid tert-butyl ester; N-Boc-4-methoxybenzaldimine; tert-Butyl N-[(4-methoxyphenyl)methylene]carbamate; N-Boc-4-methoxybenzylideneamine; 4-甲氧基-苯甲醛 N-(叔丁氧羰基)亚胺; N-(4-甲氧基苯基亚甲基)氨基甲酸叔丁酯; N-[(4-甲氧基苯基)亚甲基]氨基甲酸叔丁基酯; N-Boc-4-甲氧基苯甲醛亚胺; N-Boc-4-甲氧基亚苄基胺

Database IDs

• CAS Number: 479423-40-0
• MDL Number: MFCD11041304
• Beilstein Number: 9046584
• PubChem SID: 162237110
• PubChem CID: 11218578

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7504942
• LogD (pH = 7.4): 2.7504942
• Log P: 2.7504942
• Molar Refractivity: 65.9574 cm^3
• Polarizability: 25.376705 Å^3
• Polar Surface Area: 47.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Purity: ≥96.5% (GC); 97%
• Empirical Formula (Hill Notation): C13H17NO3

DETAILS

Sigma Aldrich - 725951

Packaging
1 g in glass bottle