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| CAS No.: | 6535-47-3 |
|---|---|
| Name: | Pigment Red 13 |
| Molecular Structure: | |
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| Formula: | C25H20N4O4 |
| Molecular Weight: | 440.45 |
| Synonyms: | 2-Naphthalenecarboxamide,3-hydroxy-4-[(4-methyl-2-nitrophenyl)azo]-N-(2-methylphenyl)- (9CI);2-Naphtho-o-toluidide, 3-hydroxy-4-(2-nitro-p-tolylazo)- (6CI);C.I. 12395;C.I. Pigment Red 13;C.P. Toluidine Maroon MT-2;Tioga MaroonX-1997;Toluidine Maroon Light; |
| EINECS: | 229-441-9 |
| Density: | 1.32 g/cm3 |
| Boiling Point: | 621.6 °C at 760 mmHg |
| Flash Point: | 329.7 °C |
| Hazard Symbols: |
 Xn, Xi
|
| Risk Codes: | R22; R36/37/38 |
| PSA: | 119.87000 |
| LogP: | 7.33430 |
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- Total:38 Page 1 of 1 1
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Specification
The Pigment Red 13, with the CAS registry number 6535-47-3 and EINECS registry number 229-441-9, has the systematic name of 3-hydroxy-4-(4-methyl-2-nitro-phenyl)azo-N-(o-tolyl)naphthalene-2-carboxamide. It is a kind of mauve powder, and usually used for the pigmentation of paint, rubber, leather and paint paste. And the molecular formula of the chemical is C25H20N4O4.
The physical properties of Pigment Red 13 are as followings: (1)ACD/LogP: 7.55; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 7.54; (4)ACD/LogD (pH 7.4): 7.54; (5)#H bond acceptors: 8; (6)#H bond donors: 2; (7)#Freely Rotating Bonds: 6; (8)Polar Surface Area: 119.87 Å2; (9)Index of Refraction: 1.665; (10)Molar Refractivity: 123.72 cm3; (11)Molar Volume: 332.9 cm3; (12)Polarizability: 49.04×10-24cm3; (13)Surface Tension: 53.7 dyne/cm; (14)Density: 1.32 g/cm3; (15)Flash Point: 329.7 °C; (16)Enthalpy of Vaporization: 95.47 kJ/mol; (17)Boiling Point: 621.6 °C at 760 mmHg; (18)Vapour Pressure: 4.81E-16 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: Cc4ccccc4NC(=O)c3cc1ccccc1c(N=Nc2ccc(C)cc2[N+]([O-])=O)c3O
(2)InChI: InChI=1/C25H20N4O4/c1-15-11-12-21(22(13-15)29(32)33)27-28-23-18-9-5-4-8-17(18)14-19(24(23)30)25(31)26-20-10-6-3-7-16(20)2/h3-14,30H,1-2H3,(H,26,31)
(3)InChIKey: ZULWYEUQOYBFOW-UHFFFAOYAH