tert-Butyl 4-formylbenzylcarbamate - ≥98%

Cat. No.: T191157

GRADE & PURITY ≥98%

Synonyms

PS-3209 | Carbamic acid, N-[(4-formylphenyl)methyl]-, 1,1-dimethylethyl ester | SCHEMBL208544 | 4-(Aminomethyl)benzaldehyde, N-BOC protected | 2-Methyl-2-propanyl (4-formylbenzyl)carbamate | 4-(Boc-aminomethyl)benzaldehyde | tert-Butyl N-(4-formylbenzyl)c

Shipped In

Normal

Specifications

Synonyms

PS-3209 | Carbamic acid, N-[(4-formylphenyl)methyl]-, 1, 1-dimethylethyl ester | SCHEMBL208544 | 4-(Aminomethyl)benzaldehyde, N-BOC protected | 2-Methyl-2-propanyl (4-formylbenzyl)carbamate | 4-(Boc-aminomethyl)benzaldehyde | tert-Butyl N-(4-formylbenzyl)c

Specifications & Purity

≥98%

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488193996
• Canonical Smiles: CC(C)(C)OC(=O)NCC1=CC=C(C=C1)C=O
• IUPAC Name: tert-butyl N-[(4-formylphenyl)methyl]carbamate
• InChIKey: HRJJBEIFHFVBRT-UHFFFAOYSA-N
• 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)

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoyl derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoyl derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoyl derivatives
• Alternative Parents: Benzaldehydes Carbamate esters Organic carbonic acids and derivatives Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoyl - Benzaldehyde - Aryl-aldehyde - Carbamic acid ester - Carbonic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aldehyde - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoyl derivatives. These are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-).
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 235.280 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 235.121 Da
• Monoisotopic Mass: 235.121 Da
• Topological Polar Surface Area: 55.400 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 262.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1