disodium 7-hydroxy-8-{2-[4-(2-phenyldiazen-1-yl)phenyl]diazen-1-yl}naphthalene-1,3-disulfonate

• ChemBase ID: 110672
• Molecular Formular: C22H14N4Na2O7S2
• Molecular Mass: 556.4787
• Monoisotopic Mass: 556.00992937
• SMILES: [Na+].[Na+].Oc1ccc2cc(cc(c2c1/N=N/c1ccc(cc1)/N=N/c1ccccc1)S(=O)(=O)[O-])S(=O)(=O)[O-]
• Canonical SMILES: Oc1ccc2c(c1/N=N/c1ccc(cc1)/N=N/c1ccccc1)c(cc(c2)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C22H16N4O7S2.2Na/c27-19-11-6-14-12-18(34(28,29)30)13-20(35(31,32)33)21(14)22(19)26-25-17-9-7-16(8-10-17)24-23-15-4-2-1-3-5-15;;/h1-13,27H,(H,28,29,30)(H,31,32,33);;/q;2*+1/p-2/b24-23?,26-25+
• InChIKey: PEAGNRWWSMMRPZ-KSNWXAPKSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 7-hydroxy-8-{2-[4-(2-phenyldiazen-1-yl)phenyl]diazen-1-yl}naphthalene-1,3-disulfonate; disodium 7-hydroxy-8-[(E)-2-[4-(2-phenyldiazen-1-yl)phenyl]diazen-1-yl]naphthalene-1,3-disulfonate; disodium 7-hydroxy-8-[(E)-2-{4-[(E)-2-phenyldiazen-1-yl]phenyl}diazen-1-yl]naphthalene-1,3-disulfonate
• IUPAC Traditional name: disodium 7-hydroxy-8-{2-[4-(2-phenyldiazen-1-yl)phenyl]diazen-1-yl}naphthalene-1,3-disulfonate; dipotassium 7-hydroxy-8-[(E)-2-[4-(2-phenyldiazen-1-yl)phenyl]diazen-1-yl]naphthalene-1,3-disulfonate; disodium 7-hydroxy-8-[(E)-2-{4-[(E)-2-phenyldiazen-1-yl]phenyl}diazen-1-yl]naphthalene-1,3-disulfonate
• Synonyms: Brilliant Crocein MOO; Acid Red 73; Crocein Scarlet MOO; 7-Hydroxy-8-(4-phenylazophenylazo)-1,3-naphthalenedisulfonic acid disodium salt; Acid Red 73; Brilliant crocein scarlet MOO; Crocein Scarlet MOO; Brilliant Crocein MOO; CROCEINE SCARLET; C.I. 27290; Brilliant Crocein; 藏花猩红 MOO; 酸性红 73; 酸性朱红; 7-羟基-8-[[4-(苯基偶氮)苯基]偶氮]-1,3-萘二磺酸 二钠盐; 藏花猩红; 酸性朱红; 酸性红 73; 藏花猩红 MOO; 酸性红73

Database IDs

• CAS Number: 5413-75-2
• EC Number: 226-502-1
• MDL Number: MFCD00003907
• PubChem SID: 24852555; 162090523; 24856904
• PubChem CID: 9570202
• Color Index Number: 27290

CALCULATED PROPERTIES

• Acid pKa: -3.028069
• H Acceptors: 11
• H Donor: 1
• LogD (pH = 5.5): 1.0799669
• LogD (pH = 7.4): 1.0799035
• Log P: 1.8745948
• Molar Refractivity: 132.1287 cm^3
• Polarizability: 49.95846 Å^3
• Polar Surface Area: 184.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Soluble in water
• Absorption Wavelength: λmax 510 nm

Safety Information

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

Product Information

• Purity: ≥97.0% (HPLC)
• Grade: analytical standard, for food analysis; Standard Fluka
• Compostion: Dye content, 70%
• Empirical Formula (Hill Notation): C22H14N4Na2O7S2

DETAILS

MP Biomedicals - 05215898

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 210757

Packaging
50 g in glass bottle