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7228-38-8

Basic Information
CAS No.: 7228-38-8
Name: 5-CHLORO-1,3-BENZODIOXOLE
Article Data: 14
Molecular Structure:
Molecular Structure of 7228-38-8 (5-CHLORO-1,3-BENZODIOXOLE)
Formula: C7H5ClO2
Molecular Weight: 156.569
Synonyms: Benzene,4-chloro-1,2-(methylenedioxy)- (7CI,8CI);1-Chloro-3,4-methylenedioxybenzene;4-Chloro-1,2-methylenedioxybenzene;5-Chloro-1,3-benzodioxole;6-Chloro-1,3-benzodioxole;NSC 400867;
Density: 1.39 g/cm3
Boiling Point: 186 °C at 760 mmHg
Flash Point: 93.9 °C
Appearance: liquid
Hazard Symbols: IrritantXi
Risk Codes: 36/37/38
Safety: 26-37/39
PSA: 18.46000
LogP: 2.06870
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Specification

This chemical is called 1,3-Benzodioxole,5-chloro-, and it can also be named as 5-Chloro-1,3-benzodioxole. With the molecular formula of C7H5ClO2, its molecular weight is 156.57. The CAS registry number of this chemical is 7228-38-8. Additionally, its product categories are Chlorine Compounds; Miscellaneous Compounds; Organic Building Blocks; Oxygen Compounds; Protected Alcohols/Phenols.

Other characteristics of the 1,3-Benzodioxole,5-chloro- can be summarised as followings: (1)ACD/LogP: 2.81; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.81; (4)ACD/LogD (pH 7.4): 2.81; (5)ACD/BCF (pH 5.5): 80.19; (6)ACD/BCF (pH 7.4): 80.19; (7)ACD/KOC (pH 5.5): 802.77; (8)ACD/KOC (pH 7.4): 802.77; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 18.46 Å2; (13)Index of Refraction: 1.577; (14)Molar Refractivity: 37.3 cm3; (15)Molar Volume: 112.5 cm3; (16)Polarizability: 14.79×10-24cm3; (17)Surface Tension: 49.4 dyne/cm; (18)Density: 1.39 g/cm3; (19)Flash Point: 93.9 °C; (20)Enthalpy of Vaporization: 40.49 kJ/mol; (21)Boiling Point: 186 °C at 760 mmHg; (22)Vapour Pressure: 0.931 mmHg at 25°C.

Uses of this chemical: The 1,3-Benzodioxole,5-chloro- could react with naphthalen-2-yl-boronic acid, and obtain the 5-naphthalen-2-yl-benzo[1,3]dioxole. This reaction needs the reagent of CsF, Pd(dba)2*o-C6H4--, and the solvent of dioxane. The yield is 96 %. In addition, this reaction should be taken at the temperature of 100-110 °C.

When you are using this chemical, please be cautious about it as the following: This chemical is irritating to eyes, respiratory system and skin. You should wear suitable protective clothing when you use it. In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice. 

You can still convert the following datas into molecular structure: 
1.SMILES: Clc1ccc2OCOc2c1
2.InChI: InChI=1/C7H5ClO2/c8-5-1-2-6-7(3-5)10-4-9-6/h1-3H,4H2
3.InChIKey: ODQPZHOXLYATLC-UHFFFAOYAR