1,3,5-triazinane-1,3,5-triol hydrochloride

• ChemBase ID: 146135
• Molecular Formular: C3H10ClN3O3
• Molecular Mass: 171.5828
• Monoisotopic Mass: 171.04106888
• SMILES: C1N(CN(CN1O)O)O.Cl
• Canonical SMILES: ON1CN(O)CN(C1)O.Cl
• InChI: InChI=1S/C3H9N3O3.ClH/c7-4-1-5(8)3-6(9)2-4;/h7-9H,1-3H2;1H
• InChIKey: VRHJXINSVWQXEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,5-triazinane-1,3,5-triol hydrochloride
• IUPAC Traditional name: sym-triazinetriol hydrochloride
• Synonyms: Formaldehyde oxime trimer hydrochloride; Hexahydro-1,3,5-trihydroxy-1,3,5-triazine hydrochloride; Formaldoxime trimer hydrochloride; Formaldoxime trimer hydrochloride; Triformoxime hydrochloride; Formaldoxime hydrochloride; 甲醛肟三聚物盐酸盐; 甲肟三聚体 盐酸盐; Triformoxime 盐酸盐; 甲肟三聚体 盐酸盐; 甲醛肟 盐酸盐

Database IDs

• CAS Number: 62479-72-5; 6286-29-9
• EC Number: 222-440-4
• MDL Number: MFCD00012778
• Beilstein Number: 3690722
• PubChem SID: 24871278; 24854307; 162240334
• PubChem CID: 15919123

CALCULATED PROPERTIES

• Acid pKa: 14.87075
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.9084507
• LogD (pH = 7.4): -1.9084507
• Log P: -1.9084507
• Molar Refractivity: 27.8955 cm^3
• Polarizability: 12.108121 Å^3
• Polar Surface Area: 70.41 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: yellow
• Melting Point: ca 128°C dec.

Safety Information

• Storage Warning: Hygroscopic
• RTECS: TQ0300000
• European Hazard Symbols: Toxic (T); Irritant (Xi)
• UN Number: UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: II
• Risk Statements: 24/25-36/37/38; 36/37/38
• Safety Statements: 26-36; 26-36/37-45
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H300-H310-H315-H319-H335; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280H-P305+P351+P338-P309-P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%
• Grade: purum
• Impurities: 21-28% hydrochloride
• Empirical Formula (Hill Notation): C3H9N3O3 · xHCl

DETAILS

Sigma Aldrich - 238481

Packaging
10 g in glass bottle

Sigma Aldrich - 47660

Other Notes
Reagent for the spectrophotometric determination of Ce(IV), Fe(II), Mn(II), Ni(II) and V(V), a review1

REFERENCES

• Reacts with aryldiazonium salts to give aldehydes in moderate yield: Org. Synth. Coll., 5, 140 (1973).