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845-46-5 molecular structure
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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 and InChIs

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

Cite this record

CBID:130826 http://www.chembase.cn/molecule-130826.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
845-46-5
MDL Number
MFCD00020350
PubChem SID
162225104
24893978
PubChem CID
23674498

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 23674498 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.107987  H Acceptors
H Donor LogD (pH = 5.5) 2.586748 
LogD (pH = 7.4) 0.96033883  Log P 3.6805794 
Molar Refractivity 92.8989 cm3 Polarizability 28.62266 Å3
Polar Surface Area 68.09 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
>300°C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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