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Xylidine Ponceau 2R(CAS No. 3761-53-3)

Xylidine Ponceau 2R C18H14N2Na2O7S2 (cas 3761-53-3) Molecular Structure

3761-53-3 Structure

Identification and Related Records

【Name】
Xylidine Ponceau 2R
【CAS Registry number】
3761-53-3
【Synonyms】
4-(2,4-Dimethylphenylazo)-3-hydroxy-2,7-naphthalenedisulfonic acid, disodium salt
Acid Red 26
C.I. 16150
Ponceau G
xylidine ponceau 2R (C.I. 16150)
Ponceau Xylidine
ponceau 2R
disodium 1-(2,4-dimethylphenylazo)-2-hydroxynaphthalene-3,6-disulphonate
Acidred
Ponceau red RR
【EINECS(EC#)】
223-178-3
【Molecular Formula】
C18H14N2Na2O7S2 (Products with the same molecular formula)
【Molecular Weight】
480.4225
【Inchi】
InChI=1S/C18H16N2O7S2.2Na/c1-10-3-6-15(11(2)7-10)19-20-17-14-9-13(28(22,23)24)5-4-12(14)8-16(18(17)21)29(25,26)27;;/h3-9,19H,1-2H3,(H,22,23,24)(H,25,26,27);;/q;2*+1/p-2/b20-17+;;
【InChIKey】
OIQRYZXXBZHDRY-NNIZZXHBSA-L
【Canonical SMILES】
CC1=CC(=C(C=C1)NN=C2C3=C(C=CC(=C3)S(=O)(=O)[O-])C=C(C2=O)S(=O)(=O)[O-])C.[Na+].[Na+]
【Isomers smiles】
CC1=CC(=C(C=C1)N/N=C/2\C3=C(C=CC(=C3)S(=O)(=O)[O-])C=C(C2=O)S(=O)(=O)[O-
])C.[Na+].[Na+]
【MOL File】
3761-53-3.mol

Chemical and Physical Properties

【Appearance】
dark red Crystalline powder
【Density】
g/cm3
【Boiling Point】
°Cat760mmHg
【Flash Point】
°C
【Water】
Soluble in water
【Solubilities】
Soluble in water
【Computed Properties】
Molecular Weight:480.4225 [g/mol]
Molecular Formula:C18H14N2Na2O7S2
H-Bond Donor:1
H-Bond Acceptor:9
Rotatable Bond Count:2
Tautomer Count:5
Exact Mass:480.003782
MonoIsotopic Mass:480.003782
Topological Polar Surface Area:173
Heavy Atom Count:31
Formal Charge:0
Complexity:902
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:1
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:3

Safety and Handling

【Hazard Codes】
Xn:Harmful;
【Risk Statements】
R20/21;R33
【Safety Statements 】
36-53-45
【Safety】

Hazard Codes: HarmfulXn,ToxicT
Risk Statements: 40-45 
R45:May cause cancer. 
R40:Limited evidence of a carcinogenic effect.
Safety Statements: 36-53-45 
S36:Wear suitable protective clothing. 
S53:Avoid exposure - obtain special instructions before use. 
S45:In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
WGK Germany: 3
RTECS: QJ6825000
Moderately toxic by intraperitoneal route. Questionable carcinogen with experimental carcinogenic and tumorigenic data. Mutation data reported. When heated to decomposition it emits toxic fumes of NOx and SOx.

【Specification】

 Food Red No. 101 (CAS NO.3761-53-3), its Synonyms are Ponceau MX ; 1-(2,4-Xylylazo)-2-naphthol-3,6-disulfonic acid, disodium salt ; 1-(2,4-Xylylazo)-2-naphthol-3,6-disulphonic acid, disodium salt ; 1-Xylylazo-2-naphthol-3,6-disulfonic acid, disodium salt ; 1-Xylylazo-2-naphthol-3,6-disulphonic acid, disodium salt ; 1695 Red ; 2,7-Naphthalenedisulfonic acid, 4-((2,4-dimethylphenyl)azo)-3-hydroxy-, disodium salt ; 3-Hydroxy-4-(2,4-xylylazo)-2,7-naphthalenedisulfonic acid, disodium salt ; 3-Hydroxy-4-(2,4-xylylazo)-2,7-naphthalenedisulphonic acid, disodium salt ; 4-((2,4-Dimethylphenyl)azo)-3-hydroxy-2,7-naphthalenedisulfonic acid, disodium salt ; 4-((2,4-Dimethylphenyl)azo)-3-hydroxy-2,7-naphthalenedisulphonic acid, disodium salt ; Acetacid Red J ; Acid Leather Red KPR ; Acid Leather Red P2R ; Acid Leather Scarlet IRW ; Acid Ponceau 2RL ; Acid Ponceau R ; Acid Ponceau Special ; Acid Red 26 ; Acid Scarlet ; Acid Scarlet 2B ; Acid Scarlet 2BN ; Acid Scarlet 2R ; Acid Scarlet 2R FOR Lakes Bluish . It is dark red to bordeaux fine powder. It is easily soluble in water and slightly in ethanol. It usually comes as a disodium salt.

【Report】

IARC Cancer Review: Group 3 IMEMDT    IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man . 7 (1987),p. 56.(World Health Organization, Internation Agency for Research on Cancer,Lyon, France.: ) (Single copies can be ordered from WHO Publications Centre U.S.A., 49 Sheridan Avenue, Albany, NY 12210) ; Animal Sufficient Evidence IMEMDT    IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man . 8 (1975),p. 189.(World Health Organization, Internation Agency for Research on Cancer,Lyon, France.: ) (Single copies can be ordered from WHO Publications Centre U.S.A., 49 Sheridan Avenue, Albany, NY 12210) . Reported in EPA TSCA Inventory.

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