CAS No.52010-22-7,4-Chlorophthalide Suppliers

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Basic Information

Molecular Structure:
CAS No.:	52010-22-7
Name:	4-Chlorophthalide
Article Data:	2

Formula:	C₈H₅ClO₂
Molecular Weight:	168.579
Synonyms:	Phthalide,4-chloro- (6CI);4-Chloroisobenzofuran-1(3H)-one;
Density:	1.428 g/cm³
Boiling Point:	360.6 °C at 760 mmHg
Flash Point:	203.5 °C
PSA:	26.30000
LogP:	2.01040

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Specification

The 1(3H)-Isobenzofuranone,4-chloro-, with the CAS registry number 52010-22-7, is also known as 4-Chloro-2-benzofuran-1(3H)-one. It belongs to the product categories of Acids and Derivatives; Heterocycles. This chemical's molecular formula is C₈H₅ClO₂ and molecular weight is 168.00. What's more, its IUPAC name is called 4-Chloro-3H-2-benzofuran-1-one.

Physical properties about 1(3H)-Isobenzofuranone,4-chloro- are: (1)ACD/LogP: 1.64; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.64; (4)ACD/LogD (pH 7.4): 1.64; (5)ACD/BCF (pH 5.5): 10.45; (6)ACD/BCF (pH 7.4): 10.45; (7)ACD/KOC (pH 5.5): 186.73; (8)ACD/KOC (pH 7.4): 186.73; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 26.3 Å²; (13)Index of Refraction: 1.601; (14)Molar Refractivity: 40.44 cm³; (15)Molar Volume: 118 cm³; (16)Surface Tension: 50.8 dyne/cm; (17)Density: 1.428 g/cm³; (18)Flash Point: 203.5 °C; (19)Enthalpy of Vaporization: 60.63 kJ/mol; (20)Boiling Point: 360.6 °C at 760 mmHg; (21)Vapour Pressure: 2.2E-05 mmHg at 25 °C.

Preparation of 1(3H)-Isobenzofuranone,4-chloro-: this chemical can be prepared by 3-Chloro-phthalic acid anhydride. This reaction needs reagent LiBH₄ and solvent tetrahydrofuran. The yield is 40 %.

1(3H)-Isobenzofuranone,4-chloro- can be prepared by 3-Chloro-phthalic acid anhydride.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C1OCc2c1cccc2Cl
(2) InChI: InChI=1S/C8H5ClO2/c9-7-3-1-2-5-6(7)4-11-8(5)10/h1-3H,4H2
(3) InChIKey: PLBDNGRGWFOSCH-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
rat	LD50	oral	> 1gm/kg (1000mg/kg)		Nippon Noyaku Gakkaishi. Journal of the Pesticide Science Society of Japan. Vol. 1, Pg. 283, 1976.