(2H3)-1,3,5-triazine

• ChemBase ID: 134971
• Molecular Formular: C3H3N3
• Molecular Mass: 81.07602
• Monoisotopic Mass: 81.03269711
• SMILES: c1ncncn1
• 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: (^2H₃)-1,3,5-triazine
• IUPAC Traditional name: (^2H₃)-1,3,5-triazine
• Synonyms: 1,3,5-Triazine-d3; 1,3,5-三嗪-d3

Database IDs

• CAS Number: 37011-84-0
• MDL Number: MFCD01073927
• PubChem SID: 162229246; 24882127
• PubChem CID: 16217608

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: 7.703063 Å^3
• Polar Surface Area: 38.67 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77-83 °C
• Mass Shift: M+3

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41
• Safety Statements: 26-39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Isotopic Purity: 98 atom % D
• Empirical Formula (Hill Notation): C3D3N3

DETAILS

Sigma Aldrich - 613711

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.