2-butoxy-4,6-dichloro-1,3,5-triazine

• ChemBase ID: 297511
• Molecular Formular: C7H9Cl2N3O
• Molecular Mass: 222.07186
• Monoisotopic Mass: 221.01226728
• SMILES: CCCCOc1nc(nc(n1)Cl)Cl
• Canonical SMILES: CCCCOc1nc(Cl)nc(n1)Cl
• InChI: InChI=1S/C7H9Cl2N3O/c1-2-3-4-13-7-11-5(8)10-6(9)12-7/h2-4H2,1H3
• InChIKey: ZTNVNAIEXWYGML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butoxy-4,6-dichloro-1,3,5-triazine
• IUPAC Traditional name: 2-butoxy-4,6-dichloro-1,3,5-triazine
• Synonyms: 2-n-Butoxy-4,6-dichloro-1,3,5-triazine; 2-正丁氧基-4,6-二氯-1,3,5-三嗪

Database IDs

• CAS Number: 13838-32-9
• EC Number: 237-555-5
• MDL Number: MFCD00051826
• PubChem SID: 180683042
• PubChem CID: 26302

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.5178466
• LogD (pH = 7.4): 3.5178466
• Log P: 3.5178466
• Molar Refractivity: 53.8016 cm^3
• Polarizability: 19.868353 Å^3
• Polar Surface Area: 47.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A