6-chloro-2-N,2-N,4-N-triethyl-1,3,5-triazine-2,4-diamine

• ChemBase ID: 157094
• Molecular Formular: C9H16ClN5
• Molecular Mass: 229.70984
• Monoisotopic Mass: 229.10942322
• SMILES: CCNc1nc(nc(n1)Cl)N(CC)CC
• Canonical SMILES: CCNc1nc(Cl)nc(n1)N(CC)CC
• InChI: InChI=1S/C9H16ClN5/c1-4-11-8-12-7(10)13-9(14-8)15(5-2)6-3/h4-6H2,1-3H3,(H,11,12,13,14)
• InChIKey: HFBWPRKWDIRYNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-N,2-N,4-N-triethyl-1,3,5-triazine-2,4-diamine
• IUPAC Traditional name: trietazine
• Synonyms: Trietazine; 草达津

Database IDs

• CAS Number: 1912-26-1
• EC Number: 217-618-3
• MDL Number: MFCD00128251
• Beilstein Number: 16028
• PubChem SID: 24869756; 162251231
• PubChem CID: 15951

CALCULATED PROPERTIES

• Acid pKa: 15.027644
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.7715473
• LogD (pH = 7.4): 2.7730806
• Log P: 2.7731001
• Molar Refractivity: 66.7804 cm^3
• Polarizability: 23.022814 Å^3
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: XY5425000
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-50/53
• Safety Statements: 60-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H400
• GHS Precautionary statements: P273-P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C9H16ClN5

DETAILS

Sigma Aldrich - 31761

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH