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| CAS No.: | 7761-80-0 |
|---|---|
| Name: | INDOPHENOL ACETATE |
| Molecular Structure: | |
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| Formula: | C14H11NO3 |
| Molecular Weight: | 241.246 |
| Synonyms: | 4-((4-Oxocyclohexa-2,5-dien-1-yl)imino)phenyl acetate;[4-[(4-oxo-1-cyclohexa-2,5-dienylidene)amino]phenyl] acetate;4-((4-(Acetyloxy)phenyl)imino)-2,5-cyclohexadien-1-one;Indophenyl acetate;2,5-Cyclohexadien-1-one, 4-((4-(acetyloxy)phenyl)imino)-;Indolphenol acetate;Indophenol, acetate (ester);2,5-Cyclohexadien-1-one, 4-((4-(acetyloxy)phenyl)imino)-;4-((4-(Acetyloxy)phenyl)imino)-2,5-cyclohexadien-1-one; |
| EINECS: | 231-852-3 |
| Density: | 1.17 g/cm3 |
| Melting Point: | 111-116 °C |
| Boiling Point: | 368.3 °C at 760 mmHg |
| Flash Point: | 167.4 °C |
| Appearance: | dark brown crystalline powder |
| Safety: | 24/25 |
| PSA: | 55.73000 |
| LogP: | 2.37950 |
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Specification
The 2,5-Cyclohexadien-1-one, 4-[[4- (acetyloxy)phenyl]imino]-, with the CAS registry number 7761-80-0 and EINECS registry number 231-852-3, has the systematic name of 4-[(4-oxocyclohexa-2,5-dien-1-ylidene)amino]phenyl acetate. It is a kind of dark brown crystalline powder. And the molecular formula of this chemical is C14H11NO3. In addition, while dealing with this chemical, you should avoid contacting with skin and eyes.
The physical properties of 2,5-Cyclohexadien-1-one, 4-[[4- (acetyloxy)phenyl]imino]- are as following: (1)ACD/LogP: 1.43; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.43; (4)ACD/LogD (pH 7.4): 1.43; (5)ACD/BCF (pH 5.5): 7.19; (6)ACD/BCF (pH 7.4): 7.19; (7)ACD/KOC (pH 5.5): 142.86; (8)ACD/KOC (pH 7.4): 142.86; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 55.73 Å2; (13)Index of Refraction: 1.573; (14)Molar Refractivity: 67.92 cm3; (15)Molar Volume: 205.8 cm3; (16)Polarizability: 26.92×10-24cm3; (17)Surface Tension: 43.2 dyne/cm; (18)Density: 1.17 g/cm3; (19)Flash Point: 167.4 °C; (20)Enthalpy of Vaporization: 61.49 kJ/mol; (21)Boiling Point: 368.3 °C at 760 mmHg; (22)Vapour Pressure: 1.28E-05 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C/2/C=C\C(=N\c1ccc(OC(=O)C)cc1)\C=C\2
(2)InChI: InChI=1/C14H11NO3/c1-10(16)18-14-8-4-12(5-9-14)15-11-2-6-13(17)7-3-11/h2-9H,1H3
(3)InChIKey: XAFOVULQFHVXSZ-UHFFFAOYAI