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6985-95-1

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Basic Information
CAS No.: 6985-95-1
Name: N-(2,3-Dihydro-2-oxo-1H-benzimidazol-5-yl)-3-hydroxy-4-[(2-methoxy-4-nitrophenyl)azo]-2-naphthalenecarboxamide
Molecular Structure:
Molecular Structure of 6985-95-1 (N-(2,3-Dihydro-2-oxo-1H-benzimidazol-5-yl)-3-hydroxy-4-[(2-methoxy-4-nitrophenyl)azo]-2-naphthalenecarboxamide)
Formula: C25H18N6O6
Molecular Weight: 498.45
Synonyms: 2-Naphthalenecarboxamide,N-(2,3-dihydro-2-oxo-1H-benzimidazol-5-yl)-3-hydroxy-4-[(2-methoxy-4-nitrophenyl)azo]-(9CI);2-Naphthamide,3-hydroxy-4-[(2-methoxy-4-nitrophenyl)azo]-N-(2-oxo-5-benzimidazolinyl)-(7CI,8CI);C.I. 12512;C.I. Pigment Red 171;Novoperm Maroon HFM 01;PV-FastMaroon HFM;Permanent Maroon HFM;Pigment Red 171;
EINECS: 230-250-8
Density: 1.56 g/cm3
Boiling Point: 652.8 °C at 760 mmHg
Flash Point: 348.6 °C
PSA: 177.75000
LogP: 5.89570
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Specification

The Pigment Red 171 with the CAS number 6985-95-1 is also called 2-Naphthalenecarboxamide,N-(2,3-dihydro-2-oxo-1H-benzimidazol-5-yl)-3-hydroxy-4-[2-(2-methoxy-4-nitrophenyl)diazenyl]-. The systematic name is 3-hydroxy-4-(2-methoxy-4-nitro-phenyl)azo-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)naphthalene-2-carboxamide. Its molecular formula is C25H18N6O6. The EINECS registry number is 230-250-8. The product category is Organics.

The properties of the Pigment Red 171 are: (1)ACD/LogP: 6.98; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 6.98; (4)ACD/LogD (pH 7.4): 6.98; (5)#H bond acceptors: 12; (6)#H bond donors: 4; (7)#Freely Rotating Bonds: 7; (8)Polar Surface Area: 170.23 Å2; (9)Index of Refraction: 1.75; (10)Molar Refractivity: 129.7 cm3; (11)Molar Volume: 318.2 cm3; (12)Polarizability: 51.42×10-24cm3; (13)Surface Tension: 69.4 dyne/cm; (14)Enthalpy of Vaporization: 99.66 kJ/mol; (15)Vapour Pressure: 1.21×10-17 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: [O-][N+](=O)c5ccc(N=Nc1c4ccccc4cc(c1O)C(=O)Nc2ccc3NC(=O)Nc3c2)c(OC)c5
(2)InChI: InChI=1/C25H18N6O6/c1-37-21-12-15(31(35)36)7-9-19(21)29-30-22-16-5-3-2-4-13(16)10-17(23(22)32)24(33)26-14-6-8-18-20(11-14)28-25(34)27-18/h2-12,32H,1H3,(H,26,33)(H2,27,28,34)
(3)InChIKey: HECMZBWRWWVBJI-UHFFFAOYAM