4-(Aminomethyl)benzene-1，3-diol hydrochloride - ≥95% , CAS No.1365531-29-8

CAS: 1365531-29-8 Cat. No.: B769254 Molecular Weight: 175.6128 EC Number: 894-808-8

GRADE & PURITY ≥95%

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Specifications & Purity

≥95%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC(=C(C=C1O)O)CN.Cl
• InChIKey: BHKPCZYOXAVZDF-UHFFFAOYSA-N
• INCHI: 1S/C7H9NO2.ClH/c8-4-5-1-2-6(9)3-7(5)10;/h1-3,9-10H,4,8H2;1H
• Isomeric SMILES: C1=CC(=C(C=C1O)O)CN.Cl
• Molecular Weight: 175.6128

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenols
      • Subclass 1-hydroxy-4-unsubstituted benzenoids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenols
• Subclass: 1-hydroxy-4-unsubstituted benzenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: 1-hydroxy-4-unsubstituted benzenoids
• Alternative Parents: 1-hydroxy-2-unsubstituted benzenoids Benzene and substituted derivatives Organopnictogen compounds Organooxygen compounds Monoalkylamines Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Monocyclic benzene moiety - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Hydrochloride - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 1-hydroxy-4-unsubstituted benzenoids. These are phenols that are unsubstituted at the 4-position.
• 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: 175.610 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 175.04 Da
• Monoisotopic Mass: 175.04 Da
• Topological Polar Surface Area: 66.500 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 108.000
• 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

XLogP3

References

1. Tiantian Li, Ge Yu, Weipeng Huang, Yiling Chen, Yanchao Zhu, Ce Liang.  (2024)  Influence of multi gradient modulus interface layer constructed by flexible PI nanolayer modified carbon fiber surface on the mechanical properties of epoxy based composites.  Journal of Materials Research and Technology-JMR&T,      [PMID:] [10.1016/j.jmrt.2024.12.176]