sodium 4-[(E)-2-[4-(dimethylamino)phenyl]diazen-1-yl]benzoate

• ChemBase ID: 130826
• Molecular Formular: C15H14N3NaO2
• Molecular Mass: 291.28033
• Monoisotopic Mass: 291.09837098
• SMILES: CN(C)c1ccc(cc1)/N=N/c1ccc(cc1)C(=O)[O-].[Na+]
• Canonical SMILES: CN(c1ccc(cc1)/N=N/c1ccc(cc1)C(=O)[O-])C.[Na+]
• InChI: InChI=1S/C15H15N3O2.Na/c1-18(2)14-9-7-13(8-10-14)17-16-12-5-3-11(4-6-12)15(19)20;/h3-10H,1-2H3,(H,19,20);/q;+1/p-1/b17-16+
• InChIKey: OSCKRHPYZNTEIO-CMBBICFISA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 4-[(E)-2-[4-(dimethylamino)phenyl]diazen-1-yl]benzoate; sodium 4-{2-[4-(dimethylamino)phenyl]diazen-1-yl}benzoate
• IUPAC Traditional name: sodium 4-[(E)-2-[4-(dimethylamino)phenyl]diazen-1-yl]benzoate; sodium 4-{2-[4-(dimethylamino)phenyl]diazen-1-yl}benzoate
• Synonyms: p-(p-Dimethylaminophenylazo)benzoic acid sodium salt; Sodium 4-(4-dimethylaminophenylazo)benzoate; p-Methyl red; 4-(4-Dimethylaminophenylazo)benzoic acid sodium salt, indicator grade; 4-(4-二甲基氨基苯偶氮基)苯甲酸钠盐,指示剂级别

Database IDs

• CAS Number: 845-46-5
• MDL Number: MFCD00020350
• PubChem SID: 24893978; 162225104
• PubChem CID: 23674498

CALCULATED PROPERTIES

• Acid pKa: 4.107987
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.586748
• LogD (pH = 7.4): 0.96033883
• Log P: 3.6805794
• Molar Refractivity: 92.8989 cm^3
• Polarizability: 28.62266 Å^3
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter