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12222-85-4

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Basic Information
CAS No.: 12222-85-4
Name: Disperse Blue 87
Molecular Structure:
Molecular Structure of 12222-85-4 (Disperse Blue 87)
Formula: Unspecified
Molecular Weight: 378.38132
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Chemistry

Molecule structure of C.I. Disperse Blue 87 (CAS NO.12222-85-4):

IUPAC Name: 4,11-Diamino-1-imino-2-(3-methoxypropyl)naphtho[2,3-f]isoindole-3,5,10-trione 
Molecular Weight: 378.38132 g/mol
Molecular Formula: C20H18N4O4 
Density: 1.58 g/cm3 
Boiling Point: 676.1 °C at 760 mmHg
Flash Point: 362.7 °C
Index of Refraction: 1.756
Molar Refractivity: 97.98 cm3
Molar Volume: 238.9 cm3
Surface Tension: 70.1 dyne/cm 
Enthalpy of Vaporization: 99.27 kJ/mol 
Vapour Pressure: 3.88E-18 mmHg at 25 °C
XLogP3-AA: 1.9
H-Bond Donor: 3
H-Bond Acceptor: 7
Rotatable Bond Count: 4
Tautomer Count: 17
Exact Mass: 378.132805
MonoIsotopic Mass: 378.132805
Topological Polar Surface Area: 140
Heavy Atom Count: 28
Canonical SMILES: COCCCN1C(=N)C2=C(C3=C(C(=C2C1=O)N)C(=O)C4=CC=CC=C4C3=O)N
InChI: InChI=1S/C20H18N4O4/c1-28-8-4-7-24-19(23)13-14(20(24)27)16(22)12-11(15(13)21)17(25)9-5-2-3-6-10(9)18(12)26/h2-3,5-6,23H,4,7-8,21-22H2,1H3
InChIKey: ZCMWRFQVYXHUQN-UHFFFAOYSA-N
EINECS of C.I. Disperse Blue 87 (CAS NO.12222-85-4): 236-518-0

Specification

 C.I. Disperse Blue 87 (CAS NO.12222-85-4) is also named as 1H-Naphth(2,3-f)isoindole-1,5,10-trione, 4,11-diamino-2,3-dihydro-3-imino-2-(3-methoxypropyl)- ; 4,11-Diamino-2,3-dihydro-3-imino-2-(3-methoxypropyl)-1H-naphth(2,3-f)isoindole-1,5,10-trione ; 13418-49-0 .