N-Boc-m-phenylenediamine - ≥98%(HPLC) , CAS No.68621-88-5

CAS: 68621-88-5 Cat. No.: B131604 Molecular Weight: 208.26 EC Number: 626-915-0

GRADE & PURITY ≥98%(HPLC)

Synonyms

N-(tert-Butoxycarbonyl)-1,3-phenylenediamine | 3-(Boc-amino)aniline | S-[(1E)-1,2-dichloroethenyl]--L-cysteine | 1S,2R-PHENYLPROPANOLAMINE HYDROCHLORIDE | A836201 | SCHEMBL656043 | N-(3-aminophenyl)carbamic acid tert butyl ester | 3-tert-butoxycarbonylami

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

N-(tert-Butoxycarbonyl)-1, 3-phenylenediamine | 3-(Boc-amino)aniline | S-[(1E)-1, 2-dichloroethenyl]--L-cysteine | 1S, 2R-PHENYLPROPANOLAMINE HYDROCHLORIDE | A836201 | SCHEMBL656043 | N-(3-aminophenyl)carbamic acid tert butyl ester | 3-tert-butoxycarbonylami

Specifications & Purity

≥98%(HPLC)

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%(HPLC)

Names and Identifiers

• Pubchem Sid: 488198276
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488198276
• Canonical Smiles: CC(C)(C)OC(=O)NC1=CC=CC(=C1)N
• IUPAC Name: tert-butyl N-(3-aminophenyl)carbamate
• InChIKey: IEUIEMIRUXSXCL-UHFFFAOYSA-N
• INCHI: 1S/C11H16N2O2/c1-11(2,3)15-10(14)13-9-6-4-5-8(12)7-9/h4-7H,12H2,1-3H3,(H,13,14)
• Isomeric SMILES: CC(C)(C)OC(=O)NC1=CC=CC(=C1)N
• WGK Germany: 3
• Molecular Weight: 208.26
• Reaxy-Rn: 2101841
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2101841&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: Aniline and substituted anilines Carbamate esters Organic carbonic acids and derivatives Primary amines Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylcarbamic acid ester - Aniline or substituted anilines - Carbamic acid ester - Carbonic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Primary amine - Organooxygen compound - Organonitrogen compound - Carbonyl group - Amine - 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

• Solubility: Slightly soluble in methanol
• Sensitivity: air sensitive
• Molecular Weight: 208.260 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 208.121 Da
• Monoisotopic Mass: 208.121 Da
• Topological Polar Surface Area: 64.400 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 223.000
• 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