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1,4-Benzodioxan-2-carboxylic acid

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Name

1,4-Benzodioxan-2-carboxylic acid

EINECS
CAS No. 3663-80-7 Density 1.379 g/cm3
Solubility Melting Point 126-130 °C(lit.)
Formula C9H8O4 Boiling Point 347.2 °C at 760 mmHg
Molecular Weight 180.16 Flash Point 145.4 °C
Transport Information Appearance white to off-white solid
Safety 24/25 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 3663-80-7 (1,4-Benzodioxan-2-carboxylic acid) Hazard Symbols
Synonyms

1,4-Benzodioxan-2-carboxylicacid (7CI,8CI);2,3-Dihydro-1,4-benzodioxin-2-carboxylic acid;

 

1,4-Benzodioxan-2-carboxylic acid Specification

The 1,4-Benzodioxin-2-carboxylicacid, 2,3-dihydro-, with the CAS registry number 3663-80-7, has the systematic name and IUPAC name of 2,3-dihydro-1,4-benzodioxine-2-carboxylic acid. It is a kind of white to off-white solid, and usually used as intermediate of doxazosin. The molecular formula of this chemical is C9H8O4.

The physical properties of 1,4-Benzodioxin-2-carboxylicacid, 2,3-dihydro- are as following: (1)ACD/LogP: 1.26; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.51; (4)ACD/LogD (pH 7.4): -2.45; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 44.76 Å2; (13)Index of Refraction: 1.574; (14)Molar Refractivity: 43.13 cm3; (15)Molar Volume: 130.5 cm3; (16)Polarizability: 17.09×10-24cm3; (17)Surface Tension: 53.5 dyne/cm; (18)Density: 1.379 g/cm3; (19)Flash Point: 145.4 °C; (20)Enthalpy of Vaporization: 62.41 kJ/mol; (21)Boiling Point: 347.2 °C at 760 mmHg; (22)Vapour Pressure: 2.07E-05 mmHg at 25 °C. 

Preparation of 1,4-Benzodioxin-2-carboxylicacid, 2,3-dihydro-: This chemical can be prepared by 2,3-dihydro-benzo[1,4]dioxine-2-carbonitrile. The reaction will need reagent HOAc and conc. H2SO4, and the solvent H2O. The reaction time is 15 hours with the temperature of 110 °C, and the yield is about 98 %.

1,4-Benzodioxin-2-carboxylicacid, 2,3-dihydro- can be prepared by 2,3-dihydro-benzo[1,4]dioxine-2-carbonitrile

Uses of 1,4-Benzodioxin-2-carboxylicacid, 2,3-dihydro-: It can react with piperazine to produce 1-(2,3-dihydro-benzo[1,4]dioxine-2-carbonyl)-piperazine. This reaction will need reagent HMDS. The reaction time is 5 hours with temperature of 110°C, and the yield is about 91%.

1,4-Benzodioxin-2-carboxylicacid, 2,3-dihydro- can react with piperazine to produce 1-(2,3-dihydro-benzo[1,4]dioxine-2-carbonyl)-piperazine

You should be cautious while dealing with this chemical. It irritates eyes, respiratory system and skin. Therefore, you had better avoid contacting with skin and eyes. 

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)C1Oc2c(OC1)cccc2
(2)InChI: InChI=1/C9H8O4/c10-9(11)8-5-12-6-3-1-2-4-7(6)13-8/h1-4,8H,5H2,(H,10,11)
(3)InChIKey: HMBHAQMOBKLWRX-UHFFFAOYAE

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