1,3,5-triazine

• ChemBase ID: 125113
• Molecular Formular: C3H3N3
• Molecular Mass: 81.07602
• Monoisotopic Mass: 81.03269711
• SMILES: n1cncnc1
• Canonical SMILES: n1cncnc1
• InChI: InChI=1S/C3H3N3/c1-4-2-6-3-5-1/h1-3H
• InChIKey: JIHQDMXYYFUGFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,5-triazine
• IUPAC Traditional name: 1,3,5-triazine
• Synonyms: sym-Triazine; s-Triazine; Cyanidine; Hydrogen cyanide trimer; Vedita; 1,3,5-Triazine; 1,3,5-Triazine; s-Triazine; s-Triazine; 1,3,5-Triazine; 1,3,5-三嗪; 均三嗪; 1,3,5-三嗪

Database IDs

• CAS Number: 290-87-9
• EC Number: 206-028-1
• MDL Number: MFCD00006044
• Beilstein Number: 104790
• PubChem SID: 24900055; 162219463
• PubChem CID: 9262
• CHEBI ID: 30259
• CHEMBL: 15698
• Chemspider ID: 8905
• Wikipedia Title: 1,3,5-Triazine

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.14426799
• LogD (pH = 7.4): -0.14426798
• Log P: -0.14426798
• Molar Refractivity: 22.5216 cm^3
• Polarizability: 7.684141 Å^3
• Polar Surface Area: 38.67 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: methanol: soluble0.1 g/mL, clear
• Apperance: White crystalline solid
• Melting Point: 77-83 °C (dec.); 77-83 °C (dec.)(lit.); 77-83°C dec.; 81-83 °C (355 K)
• Boiling Point: 114°C
• Density: 1.380

Safety Information

• Storage Warning: Moisture Sensitive
• RTECS: XY2957000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41
• Safety Statements: 26-36/37/39-60; 26-39
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS06; GHS07
• GHS Signal Word: Danger
• Main Hazard: Sensitive to water
• GHS Hazard statements: H301-H315-H335-H318; H302-H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95.0% (UV); 95+%; 96%; 97%
• Grade: purum
• Empirical Formula (Hill Notation): C3H3N3

DETAILS

Sigma Aldrich - T46051

Packaging
1, 5 g in glass bottle

REFERENCES

• Formylating agent: useful replacement for HCN in the Gattermann reaction for the synthesis of aromatic aldehydes: J. Am. Chem. Soc., 76, 290 (1954); Angew. Chem. Int. Ed., 6, 940 (1969); Arch. Pharm., 302, 828 (1969); 304, 362 (1971); with reactive substrates, formylation can be accomplished without a catalyst.
• Also reacts with nucleophiles, e.g. amines, which has been utilized in a quinazoline synthesis: J. Chem. Soc. (C), 1282 (1969):