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1,3-Benzodioxole

1,3-Benzodioxole structure

CAS No:
274-09-9
Formula:
C7H6O2
Chemical Name:
1,3-Benzodioxole
Synonyms:
1,3-Benzodioxole;Benzene,1,2-(methylenedioxy)-;1,3-Dioxaindan;1,3-Dioxindan;Benzene,1,2-[methylenebis(oxy)]-;o-(Methylenedioxy)benzene;(Methylenedioxy)benzene;1,2-(Methylenedioxy)benzene;2H-1,3-Benzodioxole;NSC 30095;2H-Benzo[d]-1,3-dioxolane;Benzo[d]-1,3-dioxole
Categories:
Organic Chemistry > Hydrocarbons and Derivatives

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Description

CLEAR COLOURLESS TO LIGHT YELLOW LIQUID

1,3-benzodioxole is a benzodioxole consisting of a benzene ring substituted by a the methylenedioxy group.

1,3-Benzodioxole Basic Attributes

Molecular Weight：

122.12

Exact Mass：

122.12

BRN：

115506

EC Number：

205-992-0

UNII：

F0XLL582B8

NSC Number：

30095

DSSTox ID：

DTXSID9051951

HScode：

29329970

Characteristics

PSA：

18.5

XLogP3：

2.1

Appearance：

Yellow to orange to brown Powder

Density：

1.185 g/cm³ @ Temp: 20 °C

Melting Point：

-18 °C

Boiling Point：

172.5 °C

Flash Point：

131 °F

Refractive Index：

1.558

Water Solubility：

H2O: 0.2 g/100 mL (25 ºC)

Storage Conditions：

-20°C

Vapor Pressure：

12 mm Hg ( 25 °C)

Safety Information

Packing level：

III

Hazard category：

Transport codes：

UN 1993 3/PG 3

wgk germany：

hazard class code：

20/22-22-10-36/37/38-20/21/22-10/22

safety instructions：

23-24/25-36/37/39-26-16-36

RTECS Number：

DA5600000

Marks：

Xn,Xi

Hazard note：

Irritant

Stability/Shelf Life：

Stable under normal temperatures and pressures.

Precautionary statement(s)：

P210, P233, P240, P241, P242, P243, P261, P264, P270, P271, P280, P301+P312, P303+P361+P353, P304+P312, P304+P340, P312, P330, P370+P378, P403+P235, P501

Hazard Statements：

H302 + H332

Drug Information

MeSH Entry Terms：

1,3-benzodioxole

1,3-Benzodioxole Use and Manufacturing

Methods of Manufacturing

It is derived from catechol through cyclization. First dissolve catechol in dimethyl sulfoxide (DMSO), then dissolve sodium hydroxide in the remaining dimethyl sulfoxide, add dichloromethane, stir, heat to reflux, and wait until the temperature rises to 95°C At that time, add catechol dimethyl sulfoxide solution dropwise, keeping the reflux temperature at 95-110°C. After the addition is complete, keep stirring at 110-115°C for 1 hour. Then steam distillation is carried out at 130°C, and the low-boiling fraction below 98°C is used in the next batch. The 98-110°C normal fraction is collected, and the oil layer is separated after standing. The pepper ring is obtained with a yield of 85%.

Uses

Used as an important intermediate for spices, medicines and pesticides

Manufacturing Info：

1,3-Benzodioxole: ACTIVE

Computed Properties

Molecular Weight:122.12
XLogP3:2.1
Hydrogen Bond Acceptor Count:2
Exact Mass:122.036779430
Monoisotopic Mass:122.036779430
Topological Polar Surface Area:18.5
Heavy Atom Count:9
Complexity:91.1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

Material

Calcium chloride

Catechol

Carbon dioxide

Sodium hydroxide

Paraformaldehyde

Ethanol

Acetone

Dimethyl sulfoxide

Dichloromethane

Sulfuric acid

Downstream Products

Catechol

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