3-Hydroxymethyl-3H-benzo[d][1,2,3]triazin-4-one - ≥97% , CAS No.24310-40-5

CAS: 24310-40-5 Cat. No.: H348810 Molecular Weight: 177.16 EC Number: 246-151-8

GRADE & PURITY ≥97%

Synonyms

3-(Hydroxymethyl)-1,2,3-benzotriazin-4(3H)-one | IDI1_002951 | 3-Hydroxymethyl-1,2,3-benzotriazine-4-one | 1,2,3-Benzotriazin-4(3H)-one, 3-(hydroxymethyl)- | Z119989056 | F0918-4359 | 3-(hydroxymethyl)benzo[d][1,2,3]triazin-4(3H)-one | W-109185 | 3-Hydrox

Storage

Store at 2-8°C,Protected from light

Shipped In

Wet ice

Specifications

Synonyms

3-(Hydroxymethyl)-1, 2, 3-benzotriazin-4(3H)-one | IDI1_002951 | 3-Hydroxymethyl-1, 2, 3-benzotriazine-4-one | 1, 2, 3-Benzotriazin-4(3H)-one, 3-(hydroxymethyl)- | Z119989056 | F0918-4359 | 3-(hydroxymethyl)benzo[d][1, 2, 3]triazin-4(3H)-one | W-109185 | 3-Hydrox

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Protected from light

Shipped In

Wet ice

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

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)C(=O)N(N=N2)CO
• IUPAC Name: 3-(hydroxymethyl)-1,2,3-benzotriazin-4-one
• InChIKey: UAFIMNGKLCAYCN-UHFFFAOYSA-N
• INCHI: 1S/C8H7N3O2/c12-5-11-8(13)6-3-1-2-4-7(6)9-10-11/h1-4,12H,5H2
• Isomeric SMILES: C1=CC=C2C(=C1)C(=O)N(N=N2)CO
• Molecular Weight: 177.16
• Reaxy-Rn: 151451
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=151451&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzo-1,2,3-triazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzo-1,2,3-triazines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzo-1,2,3-triazines
• Alternative Parents: Triazinones Benzenoids 1,2,3-triazines Heteroaromatic compounds Lactams Azacyclic compounds Alkanolamines Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzo-1,2,3-triazine - Triazinone - Triazine - Benzenoid - 1,2,3-triazine - Heteroaromatic compound - Lactam - Alkanolamine - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzo-1,2,3-triazines. These are organic compounds containing a 1,2,3-triazine ring fused to a benzene ring.
• 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

• Sensitivity: Light sensitive
• Boil Point(°C): ~345.6° C at 760 mmHg (Predicted)
• Molecular Weight: 177.160 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 177.054 Da
• Monoisotopic Mass: 177.054 Da
• Topological Polar Surface Area: 65.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 242.000
• 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