5-Bromo-3-methylbenzene-1,2-diamine - ≥98% , CAS No.76153-06-5

CAS: 76153-06-5 Cat. No.: B194944 Molecular Weight: 201.06 EC Number: 139-068-2

GRADE & PURITY ≥98%

Synonyms

EN300-108946 | 1,2-Benzenediamine, 5-bromo-3-methyl- | 4Z-0830 | TETRAHYDRO-5-OXO-2-PHENYLFURAN-3-CARBOXYLICACID | BDA15306 | 5-bromanyl-3-methyl-benzene-1,2-diamine | 5-Bromo-2.3-diamino-toluene | AM20080801 | 5-bromo-2,3-diamino-toluene | 5-bromo-3-meth

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

EN300-108946 | 1, 2-Benzenediamine, 5-bromo-3-methyl- | 4Z-0830 | TETRAHYDRO-5-OXO-2-PHENYLFURAN-3-CARBOXYLICACID | BDA15306 | 5-bromanyl-3-methyl-benzene-1, 2-diamine | 5-Bromo-2.3-diamino-toluene | AM20080801 | 5-bromo-2, 3-diamino-toluene | 5-bromo-3-meth

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504760562
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504760562
• Canonical Smiles: CC1=CC(=CC(=C1N)N)Br
• IUPAC Name: 5-bromo-3-methylbenzene-1,2-diamine
• InChIKey: UOFSLKHZOPVGHG-UHFFFAOYSA-N
• INCHI: 1S/C7H9BrN2/c1-4-2-5(8)3-6(9)7(4)10/h2-3H,9-10H2,1H3
• Isomeric SMILES: CC1=CC(=CC(=C1N)N)Br
• Molecular Weight: 201.06
• Reaxy-Rn: 3240687
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3240687&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Toluenes
        • Level5 Aminotoluenes
          • Level6 Diaminotoluenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Toluenes
• Intermediate Tree Nodes: Aminotoluenes
• Direct Parent: Diaminotoluenes
• Alternative Parents: Aniline and substituted anilines Bromobenzenes Aryl bromides Primary amines Organopnictogen compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diaminotoluene - Aniline or substituted anilines - Halobenzene - Bromobenzene - Aryl halide - Aryl bromide - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Primary amine - Organonitrogen compound - Organobromide - Organohalogen compound - Amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diaminotoluenes. These are organic aromatic compounds containing a benzene that carries a single methyl group exactly 2 amino groups.
• 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: 201.060 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 199.995 Da
• Monoisotopic Mass: 199.995 Da
• Topological Polar Surface Area: 52.000 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 118.000
• 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