bis(4-chloro-2-methylbenzene-1-diazonium) naphthalene-1,5-disulfonate

• ChemBase ID: 133152
• Molecular Formular: C24H18Cl2N4O6S2
• Molecular Mass: 593.45892
• Monoisotopic Mass: 592.00448168
• SMILES: Cc1cc(ccc1[N+]#N)Cl.Cc1cc(ccc1[N+]#N)Cl.c1cc2c(cccc2S(=O)(=O)[O-])c(c1)S(=O)(=O)[O-]
• Canonical SMILES: [O-]S(=O)(=O)c1cccc2c1cccc2S(=O)(=O)[O-].N#[N+]c1ccc(cc1C)Cl.N#[N+]c1ccc(cc1C)Cl
• InChI: InChI=1S/C10H8O6S2.2C7H6ClN2/c11-17(12,13)9-5-1-3-7-8(9)4-2-6-10(7)18(14,15)16;2*1-5-4-6(8)2-3-7(5)10-9/h1-6H,(H,11,12,13)(H,14,15,16);2*2-4H,1H3/q;2*+1/p-2
• InChIKey: PSAWWJOJWWUTJJ-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(4-chloro-2-methylbenzene-1-diazonium) naphthalene-1,5-disulfonate
• IUPAC Traditional name: bis(4-chloro-2-methylbenzenediazonium) 1,5-naphthalenedisulfonate
• Synonyms: 4-Chloro-2-methylbenzenediazonium salt; Fast Red TR Salt 1,5-naphthalenedisulfonate salt

Database IDs

• CAS Number: 51503-28-7
• MDL Number: MFCD00070350
• PubChem SID: 162227429
• PubChem CID: 21124117
• Color Index Number: 37085

CALCULATED PROPERTIES

• Acid pKa: -2.7168899
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -3.4282577
• LogD (pH = 7.4): -3.4282615
• Log P: 1.324536
• Molar Refractivity: 61.5098 cm^3
• Polarizability: 26.890236 Å^3
• Polar Surface Area: 114.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-68/20/21/22
• Safety Statements: 36/37
• GHS Pictograms: GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H371
• GHS Precautionary statements: P260
• Storage Temperature: -20°C

DETAILS

Sigma Aldrich - F6760

包装
1, 5 g in glass bottle