sodium 4-({4-[(4-amino-3-methylphenyl)(hydroxy)[4-(phenylamino)phenyl]methyl]phenyl}amino)benzene-1-sulfonate

• ChemBase ID: 157970
• Molecular Formular: C32H28N3NaO4S
• Molecular Mass: 573.63719
• Monoisotopic Mass: 573.16982167
• SMILES: Cc1cc(ccc1N)C(c1ccc(cc1)Nc1ccccc1)(c1ccc(cc1)Nc1ccc(cc1)S(=O)(=O)[O-])O.[Na+]
• Canonical SMILES: Nc1ccc(cc1C)C(c1ccc(cc1)Nc1ccccc1)(c1ccc(cc1)Nc1ccc(cc1)S(=O)(=O)[O-])O.[Na+]
• InChI: InChI=1S/C32H29N3O4S.Na/c1-22-21-25(11-20-31(22)33)32(36,23-7-12-27(13-8-23)34-26-5-3-2-4-6-26)24-9-14-28(15-10-24)35-29-16-18-30(19-17-29)40(37,38)39;/h2-21,34-36H,33H2,1H3,(H,37,38,39);/q;+1/p-1
• InChIKey: OWKORNNCILLSEK-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 4-({4-[(4-amino-3-methylphenyl)(hydroxy)[4-(phenylamino)phenyl]methyl]phenyl}amino)benzene-1-sulfonate
• IUPAC Traditional name: sodium 4-({4-[(4-amino-3-methylphenyl)(hydroxy)[4-(phenylamino)phenyl]methyl]phenyl}amino)benzenesulfonate
• Synonyms: Alkali blue solution; C.I. 42750; Alkali Blue 4B; 碱性蓝 溶液; 碱性蓝 4B

Database IDs

• CAS Number: 62152-67-4
• EC Number: 263-438-3
• MDL Number: MFCD00078891
• PubChem SID: 24859710; 162252106
• PubChem CID: 3084034

CALCULATED PROPERTIES

• Acid pKa: -3.2638705
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 4.7539535
• LogD (pH = 7.4): 4.0323625
• Log P: 6.141351
• Molar Refractivity: 159.5263 cm^3
• Polarizability: 60.80922 Å^3
• Polar Surface Area: 127.51 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: 42.8 °F; 6 °C

Safety Information

• European Hazard Symbols: Flammable (F); Irritant (Xi); Harmful (Xn)
• UN Number: 1993
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 36/37/38; 63-11-38-48/20-65-67
• Safety Statements: 16-36/37-62; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H304-H315-H336-H361d-H373; H315-H319-H335
• GHS Precautionary statements: P210-P261-P281-P301 + P310-P331; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 2

Product Information

• Grade: indicator for neutralization and saponification number
• Visual Transition Interval: 9.4 - 14.0 (corresponds)

DETAILS

Sigma Aldrich - 32804

General description
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