2,5-dibutoxy-4-(morpholin-4-yl)benzene-1-diazonium; tetrafluoroboranuide

• ChemBase ID: 147910
• Molecular Formular: C18H28BF4N3O3
• Molecular Mass: 421.2378328
• Monoisotopic Mass: 421.21598505
• SMILES: [B-](F)(F)(F)F.CCCCOc1cc(c(cc1N1CCOCC1)OCCCC)[N+]#N
• Canonical SMILES: F[B-](F)(F)F.CCCCOc1cc(N2CCOCC2)c(cc1[N+]#N)OCCCC
• InChI: InChI=1S/C18H28N3O3.BF4/c1-3-5-9-23-17-14-16(21-7-11-22-12-8-21)18(13-15(17)20-19)24-10-6-4-2;2-1(3,4)5/h13-14H,3-12H2,1-2H3;/q+1;-1
• InChIKey: KTLYRPBETGHXQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dibutoxy-4-(morpholin-4-yl)benzene-1-diazonium; tetrafluoroboranuide
• IUPAC Traditional name: 2,5-dibutoxy-4-(morpholin-4-yl)benzenediazonium tetrafluoroborate
• Synonyms: 2,5-Dibutoxy-4-(4-morpholinyl)benzenediazonium tetrafluoroborate

Database IDs

• CAS Number: 50543-78-7
• EC Number: 256-623-5
• MDL Number: MFCD00134254
• PubChem SID: 162242091; 24862357
• PubChem CID: 170854

CALCULATED PROPERTIES

• Acid pKa: 18.026968
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.0317383
• LogD (pH = 7.4): 4.0317383
• Log P: 4.0317383
• Molar Refractivity: 115.8808 cm^3
• Polarizability: 36.211475 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Compostion: Dye content, 95%
• Empirical Formula (Hill Notation): C18H28BF4N3O3

DETAILS

Sigma Aldrich - 363235

Packaging
25 g in glass bottle