4-(Boc-amino)benzyl Alcohol - ≥95% , CAS No.144072-29-7

CAS: 144072-29-7 Cat. No.: D302885 Molecular Weight: 223.272 EC Number: 824-009-1

GRADE & PURITY ≥95%

Synonyms

Carbamic acid, N-[4-(hydroxymethyl)phenyl]-, 1,1-dimethylethyl ester | SY021983 | SB79868 | Tert-butyl N-[4-(hydroxymethyl)phenyl]carbamate | tert-Butyl (4-(hydroxymethyl)phenyl)carbamate | tert-Butyl [4-(hydroxymethyl)phenyl]carbamate | V10167 | (4-hydro

Storage

Room temperature,Desiccated

Shipped In

Normal

Specifications

Synonyms

Carbamic acid, N-[4-(hydroxymethyl)phenyl]-, 1, 1-dimethylethyl ester | SY021983 | SB79868 | Tert-butyl N-[4-(hydroxymethyl)phenyl]carbamate | tert-Butyl (4-(hydroxymethyl)phenyl)carbamate | tert-Butyl [4-(hydroxymethyl)phenyl]carbamate | V10167 | (4-hydro

Specifications & Purity

≥95%

Storage

Room temperature, Desiccated

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 488196600
• Canonical Smiles: CC(C)(C)OC(=O)NC1=CC=C(C=C1)CO
• IUPAC Name: tert-butyl N-[4-(hydroxymethyl)phenyl]carbamate
• InChIKey: YQKDTZYYROHLMB-UHFFFAOYSA-N
• INCHI: 1S/C12H17NO3/c1-12(2,3)16-11(15)13-10-6-4-9(8-14)5-7-10/h4-7,14H,8H2,1-3H3,(H,13,15)
• Isomeric SMILES: CC(C)(C)OC(=O)NC1=CC=C(C=C1)CO
• Molecular Weight: 223.272
• Reaxy-Rn: 5811559
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5811559&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Phenylcarbamic acid esters

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylcarbamic acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylcarbamic acid esters
• Alternative Parents: Benzyl alcohols Carbamate esters Primary alcohols Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds Aromatic alcohols
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylcarbamic acid ester - Benzyl alcohol - Carbamic acid ester - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic alcohol - Primary alcohol - Organooxygen compound - Organonitrogen compound - Carbonyl group - Alcohol - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylcarbamic acid esters. These are ester derivatives of phenylcarbamic acids.
• 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: 223.270 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 223.121 Da
• Monoisotopic Mass: 223.121 Da
• Topological Polar Surface Area: 58.600 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 227.000
• 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