N-BOC 4-Bromo-2-methylaniline - ≥98% , CAS No.306937-14-4

CAS: 306937-14-4 Cat. No.: N183572 Molecular Weight: 286.2

GRADE & PURITY ≥98%

Synonyms

Carbamic acid, (4-bromo-2-methylphenyl)-, 1,1-dimethylethyl ester (9CI) | EN300-202984 | Carbamic acid, N-(4-bromo-2-methylphenyl)-, 1,1-dimethylethyl ester | tert-Butyl (4-bromo-2-methylphenyl)carbamate | ZMUXMKPOXRAYSP-UHFFFAOYSA-N | tert-Butyl 4-bromo-

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Carbamic acid, (4-bromo-2-methylphenyl)-, 1, 1-dimethylethyl ester (9CI) | EN300-202984 | Carbamic acid, N-(4-bromo-2-methylphenyl)-, 1, 1-dimethylethyl ester | tert-Butyl (4-bromo-2-methylphenyl)carbamate | ZMUXMKPOXRAYSP-UHFFFAOYSA-N | tert-Butyl 4-bromo-

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC1=C(C=CC(=C1)Br)NC(=O)OC(C)(C)C
• IUPAC Name: tert-butyl N-(4-bromo-2-methylphenyl)carbamate
• InChIKey: ZMUXMKPOXRAYSP-UHFFFAOYSA-N
• INCHI: 1S/C12H16BrNO2/c1-8-7-9(13)5-6-10(8)14-11(15)16-12(2,3)4/h5-7H,1-4H3,(H,14,15)
• Isomeric SMILES: CC1=C(C=CC(=C1)Br)NC(=O)OC(C)(C)C
• Molecular Weight: 286.2
• Reaxy-Rn: 10252992
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10252992&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: Toluenes Bromobenzenes Aryl bromides Carbamate esters Organic carbonic acids and derivatives Organopnictogen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylcarbamic acid ester - Bromobenzene - Halobenzene - Toluene - Aryl bromide - Aryl halide - Carbamic acid ester - Carbonic acid derivative - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organopnictogen compound - Organic oxygen compound - 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: 286.160 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 285.036 Da
• Monoisotopic Mass: 285.036 Da
• Topological Polar Surface Area: 38.300 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 250.000
• 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