dichloro-1,3,5-triazin-2-amine

• ChemBase ID: 37095
• Molecular Formular: C3H2Cl2N4
• Molecular Mass: 164.98078
• Monoisotopic Mass: 163.96565144
• SMILES: n1c(nc(nc1Cl)N)Cl
• Canonical SMILES: Nc1nc(Cl)nc(n1)Cl
• InChI: InChI=1S/C3H2Cl2N4/c4-1-7-2(5)9-3(6)8-1/h(H2,6,7,8,9)
• InChIKey: MCLXKFUCPVGZEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dichloro-1,3,5-triazin-2-amine
• IUPAC Traditional name: dichloro-1,3,5-triazin-2-amine
• Synonyms: s-Dichloroaminotriazine; Aminodichloro-s-triazine; 2,4-Dichloro-6-amino-1,3,5-triazine; NSC 267458; NSC 71988; 2-Amino-4,6-dichloro-s-triazine; 2-Amino-4,6-dichloro-1,3,5-triazine; 4,6-Dichloro-1,3,5-triazin-2-amine; 2-Amino-4,6-dichlorotriazine; 2-AMino-4,6-dichloro-1,3,5-triazine; 2-氨基-4,6-二氯-1,3,5-三嗪

Database IDs

• CAS Number: 933-20-0
• MDL Number: MFCD00078331
• Beilstein Number: 124266
• PubChem SID: 161000402
• PubChem CID: 13615

CALCULATED PROPERTIES

• Acid pKa: 14.983067
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5226927
• LogD (pH = 7.4): 1.5226928
• Log P: 1.5226928
• Molar Refractivity: 38.1652 cm^3
• Polarizability: 13.046747 Å^3
• Polar Surface Area: 64.69 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: White Solid
• Melting Point: >300°C

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere
• Storage Warning: IRRITANT
• RTECS: XY3177000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥96%; ≥96.0% (HPLC); 95+%; 98%
• Empirical Formula (Hill Notation): C3H2Cl2N4

DETAILS

Sigma Aldrich - 711551

Packaging
1, 5 g in poly bottle

Toronto Research Chemicals - A604750

An aromatic intermediate compound useful for the preparation of substituted melamine, ammelides, and ammelines.

REFERENCES

• Sunaga, S., Bioorg. Med. Chem., 14, 4217 (2006)