3-Bromo-N,4-dimethylaniline, HCl - ≥98% , CAS No.1187386-24-8

CAS: 1187386-24-8 Cat. No.: B179947 Molecular Weight: 236.5 PubChem CID: 46739583

GRADE & PURITY ≥98%

Synonyms

3-Bromo-N,4-dimethylaniline, HCl | MFCD12756443 | SB77010 | 3-bromo-N,4-dimethylaniline;hydrochloride | 3-Bromo-N,4-dimethylanilinehydrochloride | AKOS015908358 | 3-Bromo-N,4-dimethylaniline HCl | DTXSID90675180 | 3-Bromo-N,4-dimethylaniline hydrochloride

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

3-Bromo-N, 4-dimethylaniline, HCl | MFCD12756443 | SB77010 | 3-bromo-N, 4-dimethylaniline;hydrochloride | 3-Bromo-N, 4-dimethylanilinehydrochloride | AKOS015908358 | 3-Bromo-N, 4-dimethylaniline HCl | DTXSID90675180 | 3-Bromo-N, 4-dimethylaniline hydrochloride

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC1=C(C=C(C=C1)NC)Br.Cl
• IUPAC Name: 3-bromo-N,4-dimethylaniline;hydrochloride
• InChIKey: PNZGUBHSBZUZGE-UHFFFAOYSA-N
• INCHI: 1S/C8H10BrN.ClH/c1-6-3-4-7(10-2)5-8(6)9;/h3-5,10H,1-2H3;1H
• Isomeric SMILES: CC1=C(C=C(C=C1)NC)Br.Cl
• PubChem CID: 46739583
• Molecular Weight: 236.5

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Toluenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Aminotoluenes
• Alternative Parents: Phenylalkylamines Aniline and substituted anilines Secondary alkylarylamines Bromobenzenes Aryl bromides Organobromides Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aniline or substituted anilines - Phenylalkylamine - Aminotoluene - Bromobenzene - Halobenzene - Secondary aliphatic/aromatic amine - Aryl bromide - Aryl halide - Secondary amine - Organonitrogen compound - Organobromide - Organohalogen compound - Amine - Hydrochloride - Organic nitrogen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aminotoluenes. These are organic aromatic compounds containing a benzene that carries a single methyl group and one amino group.
• 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: 236.530 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 234.976 Da
• Monoisotopic Mass: 234.976 Da
• Topological Polar Surface Area: 12.000 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 105.000
• 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: 2

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