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75627-12-2

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Basic Information
CAS No.: 75627-12-2
Name: Pigment Red 81:2
Molecular Structure:
Molecular Structure of 75627-12-2 (Pigment Red 81:2)
Formula: C27H29N2O3.xUnspecified
Molecular Weight: 430.5387
Synonyms: C.I. Pigment Red 81:2;Xanthylium, 3,6-bis(ethylamino)-9-(2-(methoxycarbonyl)phenyl)-2,7-dimethyl-, molybdatesilicate;Benzoic acid, 2-(6-(ethylamino)-3-(ethylimino)-2,7-dimethyl-3H-xanthen-9-yl)-, methyl ester, molybdosilicate;methyl 2-[3,6-bis(ethylamino)-2,7-dimethyl-8H-xanthen-9-yl]benzoate;Xanthylium,3,6-bis(ethylamino)-9-[2-(methoxycarbonyl) phenyl]-2,7-dimethyl-,molybdatesilicate;
EINECS: 278-270-6
Density: 1.2g/cm3
Boiling Point: 608.7 °C at 760 mmHg
Flash Point: 321.9 °C
PSA: 397.45000
LogP: 26.57600
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Specification

The Pigment Red 81:2 with the cas number 75627-12-2 is also called C.I. 45161:1. Both the systematic name and IUPAC name are methyl 2-[3,6-bis(ethylamino)-2,7-dimethyl-1H-xanthen-9-yl]benzoate. Its EINECS registry number is 278-270-6. This chemical is mainly used for printing ink.

The properties of the chemical are: (1)ACD/LogP: 5.63; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 4.94; (4)ACD/LogD (pH 7.4): 5.61; (5)ACD/BCF (pH 5.5): 2260.99; (6)ACD/BCF (pH 7.4): 10670.4; (7)ACD/KOC (pH 5.5): 5564.2; (8)ACD/KOC (pH 7.4): 26259.46; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 42.01 Å2; (13)Index of Refraction: 1.622; (14)Molar Refractivity: 126.3 cm3; (15)Molar Volume: 358.3 cm3; (16)Polarizability: 50.06×10-24cm3; (17)Surface Tension: 51.2 dyne/cm ; (18)Enthalpy of Vaporization: 90.44 kJ/mol; (19)Vapour Pressure: 9.22×10-15 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC)c4ccccc4C=1c3c(OC=2C=1CC(=C(\NCC)/C=2)\C)cc(c(c3)C)NCC
(2)InChI: InChI=1/C27H30N2O3/c1-6-28-22-14-24-20(12-16(22)3)26(18-10-8-9-11-19(18)27(30)31-5)21-13-17(4)23(29-7-2)15-25(21)32-24/h8-12,14-15,28-29H,6-7,13H2,1-5H3
(3)InChIKey: QRMFKPKHIPCYEO-UHFFFAOYAO