2-[(E)-2-[4-(diethylamino)phenyl]diazen-1-yl]benzoic acid

• ChemBase ID: 108079
• Molecular Formular: C17H19N3O2
• Molecular Mass: 297.35166
• Monoisotopic Mass: 297.14772686
• SMILES: CCN(CC)c1ccc(cc1)/N=N/c1ccccc1C(=O)O
• Canonical SMILES: CCN(c1ccc(cc1)/N=N/c1ccccc1C(=O)O)CC
• InChI: InChI=1S/C17H19N3O2/c1-3-20(4-2)14-11-9-13(10-12-14)18-19-16-8-6-5-7-15(16)17(21)22/h5-12H,3-4H2,1-2H3,(H,21,22)
• InChIKey: HBRCDTRQDHMTDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(E)-2-[4-(diethylamino)phenyl]diazen-1-yl]benzoic acid; 2-{2-[4-(diethylamino)phenyl]diazen-1-yl}benzoic acid
• IUPAC Traditional name: 2-[(E)-2-[4-(diethylamino)phenyl]diazen-1-yl]benzoic acid; 2-{2-[4-(diethylamino)phenyl]diazen-1-yl}benzoic acid
• Synonyms: 2-(4-Diethylaminophenylazo)benzoic acid; Ethyl Red; DIETHYL RED; 乙基红

Database IDs

• CAS Number: 76058-33-8
• MDL Number: MFCD00002427
• Beilstein Number: 3366056
• PubChem SID: 162094015
• PubChem CID: 54832

CALCULATED PROPERTIES

• Acid pKa: 3.32453
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.7231066
• LogD (pH = 7.4): 1.4518449
• Log P: 3.586778
• Molar Refractivity: 91.559 cm^3
• Polarizability: 32.391163 Å^3
• Polar Surface Area: 65.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 135°C dec.

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

DETAILS

MP Biomedicals - 05206002

MP Biomedicals Rare Chemical collection

REFERENCES

• Acid-base indicator: pH 4.0 - 5.8.