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CAS No.: | 69844-34-4 |
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Name: | 2-chloro-3-[(2-hydroxyethyl)amino]-1,4-naphthoquinone |
Article Data: | 8 |
Molecular Structure: | |
Formula: | C12H10ClNO3 |
Molecular Weight: | 251.669 |
Synonyms: | 1,4-Naphthoquinone,2-chloro-3-(2-hydroxyethylamino)- (5CI);NSC 130362;2-Chloro-3-(2-hydroxyethylamino)naphthalene-1,4-dione; |
EINECS: | 274-147-6 |
Density: | 1.452 g/cm3 |
Boiling Point: | 403.615 °C at 760 mmHg |
Flash Point: | 197.899 °C |
PSA: | 66.40000 |
LogP: | 1.48880 |
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The 1,4-Naphthalenedione,2-chloro-3-[(2-hydroxyethyl)amino]-, with the CAS registry number 69844-34-4, is also known as 2-Chloro-3-[(2-hydroxyethyl)amino]-1,4-naphthoquinone. Its EINECS registry number is 274-147-6. This chemical's molecular formula is C12H10ClNO3 and molecular weight is 251.67. What's more, both its IUPAC name and systematic name are the same which is called 2-Chloro-3-(2-hydroxyethylamino)naphthalene-1,4-dione.
Physical properties about 1,4-Naphthalenedione,2-chloro-3-[(2-hydroxyethyl)amino]- are: (1)ACD/LogP: 2.346; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.35; (4)ACD/LogD (pH 7.4): 2.35; (5)ACD/BCF (pH 5.5): 35.71; (6)ACD/BCF (pH 7.4): 35.71; (7)ACD/KOC (pH 5.5): 449.87; (8)ACD/KOC (pH 7.4): 449.87; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 66.4 Å2; (13)Index of Refraction: 1.636; (14)Molar Refractivity: 62.191 cm3; (15)Molar Volume: 173.385 cm3; (16)Polarizability: 24.655×10-24cm3; (17)Surface Tension: 62.46 dyne/cm; (18)Density: 1.452 g/cm3; (19)Flash Point: 197.899 °C; (20)Enthalpy of Vaporization: 69.064 kJ/mol; (21)Boiling Point: 403.615 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C\2c1c(cccc1)C(=O)C(/Cl)=C/2NCCO
(2) InChI: InChI=1S/C12H10ClNO3/c13-9-10(14-5-6-15)12(17)8-4-2-1-3-7(8)11(9)16/h1-4,14-15H,5-6H2
(3) InChIKey: MNAMDFQYYYJMKZ-UHFFFAOYSA-N