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13483-52-8

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Basic Information
CAS No.: 13483-52-8
Name: 1-amino-4-(phenylthio)anthraquinone
Article Data: 4
Molecular Structure:
Molecular Structure of 13483-52-8 (1-amino-4-(phenylthio)anthraquinone)
Formula: C20H13NO2S
Molecular Weight: 331.395
Synonyms: Anthraquinone,1-amino-4-(phenylthio)- (7CI,8CI);1-Amino-4-(phenylthio)anthraquinone;1-Amino-4-(phenylsulfanyl)anthracene-9,10-dione;
EINECS: 236-792-1
Density: 1.41 g/cm3
Melting Point: 201 °C
Boiling Point: 587.3 °C at 760 mmHg
Flash Point: 309 °C
PSA: 85.46000
LogP: 4.77660
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    9,10-Anthracenedione,1-amino-4-(phenylthio)-

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Specification

The 9,10-Anthracenedione,1-amino-4-(phenylthio)-, with the CAS registry number 13483-52-8, is also known as 1-Amino-4-(phenylthio)anthraquinone. This chemical's molecular formula is C20H13NO2S and molecular weight is 331.39. What's more, its systematic name is 1-Amino-4-(phenylsulfanyl)anthracene-9,10-dione and its EINECS number is 236-792-1.

Physical properties of 9,10-Anthracenedione,1-amino-4-(phenylthio)- are: (1)ACD/LogP: 5.73; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.73; (4)ACD/LogD (pH 7.4): 5.73; (5)ACD/BCF (pH 5.5): 13305.15; (6)ACD/BCF (pH 7.4): 13305.15; (7)ACD/KOC (pH 5.5): 31157.4; (8)ACD/KOC (pH 7.4): 31157.4; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 62.68 Å2; (13)Index of Refraction: 1.75; (14)Molar Refractivity: 95.23 cm3; (15)Molar Volume: 233.7 cm3; (16)Polarizability: 37.75×10-24 cm3; (17)Surface Tension: 74.7 dyne/cm; (18)Density: 1.41 g/cm3; (19)Flash Point: 309 °C; (20)Enthalpy of Vaporization: 87.7 kJ/mol; (21)Boiling Point: 587.3 °C at 760 mmHg; (22)Vapour Pressure: 8.95E-14 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C2c1ccccc1C(=O)c4c2c(ccc4Sc3ccccc3)N
(2)InChI: InChI=1S/C20H13NO2S/c21-15-10-11-16(24-12-6-2-1-3-7-12)18-17(15)19(22)13-8-4-5-9-14(13)20(18)23/h1-11H,21H2
(3)InChIKey: LTOKWJHRFGVTLE-UHFFFAOYSA-N