3,6-bis[2-(4-chloro-2-phosphonophenyl)diazen-1-yl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid

• ChemBase ID: 158102
• Molecular Formular: C22H16Cl2N4O14P2S2
• Molecular Mass: 757.364362
• Monoisotopic Mass: 755.89567183
• SMILES: c1c(cc(c(c1)/N=N/c1c(c2c(c(c(cc2cc1S(=O)(=O)O)S(=O)(=O)O)/N=N/c1c(cc(cc1)Cl)P(=O)(O)O)O)O)P(=O)(O)O)Cl
• Canonical SMILES: Clc1ccc(c(c1)P(=O)(O)O)/N=N/c1c(O)c2c(cc1S(=O)(=O)O)cc(c(c2O)/N=N/c1ccc(cc1P(=O)(O)O)Cl)S(=O)(=O)O
• InChI: InChI=1S/C22H16Cl2N4O14P2S2/c23-10-1-3-12(14(7-10)43(31,32)33)25-27-19-16(45(37,38)39)5-9-6-17(46(40,41)42)20(22(30)18(9)21(19)29)28-26-13-4-2-11(24)8-15(13)44(34,35)36/h1-8,29-30H,(H2,31,32,33)(H2,34,35,36)(H,37,38,39)(H,40,41,42)
• InChIKey: LMBABJNSZGKTBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6-bis[2-(4-chloro-2-phosphonophenyl)diazen-1-yl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid
• IUPAC Traditional name: 3,6-bis[2-(4-chloro-2-phosphonophenyl)diazen-1-yl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid
• Synonyms: Bis(4-chloro-2-phosphonobenzolazo)chromotropic acid; Chlorophosphonazo III; 2,7-双(4-氯-2-膦羧苯偶氮)-1,8-二羟基萘-3,6-二磺酸; 偶氮氯膦 III

Database IDs

• CAS Number: 1914-99-4
• EC Number: 217-628-8
• MDL Number: MFCD00042698
• Beilstein Number: 2934871
• PubChem SID: 162252238; 24855754
• PubChem CID: 9918534

CALCULATED PROPERTIES

• Acid pKa: -3.1796057
• H Acceptors: 18
• H Donor: 8
• LogD (pH = 5.5): -6.6780143
• LogD (pH = 7.4): -9.106287
• Log P: 2.5872
• Molar Refractivity: 168.3394 cm^3
• Polarizability: 63.527843 Å^3
• Polar Surface Area: 313.7 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Quality: for spectrophotometric det. of alkaline earth metals
• Empirical Formula (Hill Notation): C22H16Cl2N4O14P2S2

DETAILS

Sigma Aldrich - 26049

Other Notes
Reagent for the spectrophotometric determination of alkaline earth metals1