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Ethanone,2-chloro-1-(2,3-dihydroxyphenyl)-

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Name

Ethanone,2-chloro-1-(2,3-dihydroxyphenyl)-

EINECS N/A
CAS No. 63704-55-2 Density 1.444 g/cm3
PSA 57.53000 LogP 1.51930
Solubility N/A Melting Point N/A
Formula C8H7ClO3 Boiling Point 341.6 °C at 760 mmHg
Molecular Weight 186.595 Flash Point 160.4 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 63704-55-2 (Ethanone, 2-chloro-1-(2,3-dihydroxyphenyl)- (9CI)) Hazard Symbols N/A
Synonyms

Pyrocatechol, 3-chloroacetyl-;2-Chloro-1-(2,3-dihydroxyphenyl)ethanone;m-Chloroacetylcatechol;3-Chloroacetylcatechol;

 

Ethanone,2-chloro-1-(2,3-dihydroxyphenyl)- Specification

The Ethanone,2-chloro-1-(2,3-dihydroxyphenyl)-, with the CAS registry number 63704-55-2, is also known as 3-Chloroacetylcatechol. It belongs to the product category of Acetylhalide. This chemical's molecular formula is C8H7ClO3 and molecular weight is 186.59. What's more, its systematic name is 2-chloro-1-(2,3-dihydroxyphenyl)ethanone.

Physical properties of Ethanone,2-chloro-1-(2,3-dihydroxyphenyl)- are: (1)ACD/LogP: 2.01; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 1.68; (5)ACD/BCF (pH 5.5): 19.43; (6)ACD/BCF (pH 7.4): 9.21; (7)ACD/KOC (pH 5.5): 289.82; (8)ACD/KOC (pH 7.4): 137.34; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 35.53 Å2; (13)Index of Refraction: 1.611; (14)Molar Refractivity: 44.89 cm3; (15)Molar Volume: 129.2 cm3; (16)Polarizability: 17.79×10-24cm3; (17)Surface Tension: 60.8 dyne/cm; (18)Density: 1.444 g/cm3; (19)Flash Point: 160.4 °C; (20)Enthalpy of Vaporization: 60.84 kJ/mol; (21)Boiling Point: 341.6 °C at 760 mmHg; (22)Vapour Pressure: 4.04E-05 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: ClCC(=O)c1cccc(O)c1O
(2)InChI: InChI=1S/C8H7ClO3/c9-4-7(11)5-2-1-3-6(10)8(5)12/h1-3,10,12H,4H2
(3)InChIKey: CNOGWTRHJRGQKY-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 75mg/kg (75mg/kg)   National Technical Information Service. Vol. AD691-490.

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