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845-10-3 molecular structure
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sodium 2-{2-[4-(dimethylamino)phenyl]diazen-1-yl}benzoate

ChemBase ID: 102615
Molecular Formular: C15H14N3NaO2
Molecular Mass: 291.28033
Monoisotopic Mass: 291.09837098
SMILES and InChIs

SMILES:
[Na+].CN(C)c1ccc(cc1)/N=N/c1c(cccc1)C(=O)[O-]
Canonical SMILES:
CN(c1ccc(cc1)/N=N/c1ccccc1C(=O)[O-])C.[Na+]
InChI:
InChI=1S/C15H15N3O2.Na/c1-18(2)12-9-7-11(8-10-12)16-17-14-6-4-3-5-13(14)15(19)20;/h3-10H,1-2H3,(H,19,20);/q;+1/p-1
InChIKey:
GNTPCYMJCJNRQB-UHFFFAOYSA-M

Cite this record

CBID:102615 http://www.chembase.cn/molecule-102615.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sodium 2-{2-[4-(dimethylamino)phenyl]diazen-1-yl}benzoate
sodium 2-[(E)-2-[4-(dimethylamino)phenyl]diazen-1-yl]benzoate
IUPAC Traditional name
potassium 2-{2-[4-(dimethylamino)phenyl]diazen-1-yl}benzoate
sodium 2-{2-[4-(dimethylamino)phenyl]diazen-1-yl}benzoate
sodium 2-[(E)-2-[4-(dimethylamino)phenyl]diazen-1-yl]benzoate
Synonyms
4-Dimethylaminoazobenzene-2'-carboxylic acid sodium salt
Acid Red 2
METHYL RED SODIUM SALT
2-[4-(Dimethylamino)phenyl]azobenzoic acid sodium salt
Methyl Red sodium salt, ACS
C.I. 13020
Methyl Red, water soluble
2-[4-(Dimethylamino)phenylazo]benzoic acid sodium salt
4-Dimethylaminoazobenzene-2′-carboxylic acid sodium salt
Methyl Red sodium salt solution
METHYL RED
METHYL RED, ACS
Methyl Red sodium salt
甲基红 钠盐, ACS
甲基红 钠盐 溶液
4-二甲氨基偶氮苯-2′-羧酸 钠盐
酸性红 2
甲基红 钠盐
CAS Number
845-10-3
EC Number
231-791-2
212-682-9
MDL Number
MFCD00002426
Beilstein Number
4065488
PubChem SID
24897234
24847176
162088490
PubChem CID
4465632
Color Index Number
13020

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.1543539  H Acceptors
H Donor LogD (pH = 5.5) 2.0194206 
LogD (pH = 7.4) 0.73341477  Log P 3.31109 
Molar Refractivity 92.8989 cm3 Polarizability 28.625122 Å3
Polar Surface Area 68.09 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
H2O: soluble expand Show data source
Apperance
Crystalline expand Show data source
Melting Point
275-281°C expand Show data source
Density
0.989 g/mL at 25 °C expand Show data source
Absorption Wavelength
λmax 437 nm expand Show data source
Storage Condition
Room Temperature (15-30°C) expand Show data source
European Hazard Symbols
X expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22 expand Show data source
Safety Statements
36 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Hazard statements
H301 expand Show data source
GHS Precautionary statements
P264-P270-P301+P310-P321-P405-P501A expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US) expand Show data source
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Concentration
0.1 wt. % in H2O expand Show data source
Grade
ACS expand Show data source
ACS reagent expand Show data source
indicator (pH 4.2-6.2) expand Show data source
REAGENT expand Show data source
Compostion
Dye content, 95% expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Download expand Show data source
pH Range
4.2 - 6.2, pink to yellow expand Show data source
Visual Transition Interval
4.2 - 6.2, pink to yellow expand Show data source
Linear Formula
(CH3)2NC6H4N=NC6H4CO2Na expand Show data source
Empirical Formula (Hill Notation)
C15H14N3NaO2 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02152547 external link
ACS Reagent Grade
Sodium Salt
MP Biomedicals - 02102346 external link
Sodium Salt
Indicator pH range: 4.2-6.3
Crystalline
MP Biomedicals - 05216107 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 114502 external link
Packaging
25, 100 g in glass bottle
Sigma Aldrich - M8256 external link
包装
25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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