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5-Bromo-1,3-benzodioxole

5-Bromo-1,3-benzodioxole structure

CAS No:
2635-13-4
Formula:
C7H5BrO2
Chemical Name:
5-Bromo-1,3-benzodioxole
Synonyms:
1,3-Benzodioxole,5-bromo-;Benzene,4-bromo-1,2-(methylenedioxy)-;5-Bromo-1,3-benzodioxole;3,4-Methylenedioxybromobenzene;1-Bromo-3,4-(methylenedioxy)benzene;4-Bromo-1,2-(methylenedioxy)benzene;3,4-Methylenedioxyphenyl bromide;5-Bromo-1,3-benzodioxolane;Benzodioxol-5-yl bromide;5-Bromobenzo[d][1,3]dioxole;1,2-(Methylenedioxy)-4-bromobenzene;5-Bromo-2H-1,3-benzodioxole;409326-38-1
Categories:
Pharmaceutical Intermediates > Bulk Drug Intermediates

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Description

clear yellow-orange liquid

5-Bromo-1,3-benzodioxole Basic Attributes

Molecular Weight：

201.02

Exact Mass：

201.02

EC Number：

220-123-5

DSSTox ID：

DTXSID60180953

HScode：

2932999099

Characteristics

PSA：

18.5

XLogP3：

2.3

Appearance：

colourless to plae orange Liquid

Density：

1.7±0.1 g/cm3

Boiling Point：

85-86 °C @ Press: 1 Torr

Flash Point：

107.5±19.8 °C

Refractive Index：

1.603

Storage Conditions：

Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.

Vapor Pressure：

0.013mmHg at 25°C

Safety Information

Transport codes：

NONH for all modes of transport

wgk germany：

hazard class code：

R36/37/38

safety instructions：

S26-S36-S37/39

Marks：

Xi:Irritant;

Stability/Shelf Life：

Stable at room temperature in closed containers under normal storage and handling conditions.

Precautionary statement(s)：

P261-P305 + P351 + P338

Hazard Statements：

H315-H319-H335

GHS Classification：

|Warning|H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]|P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 45 companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Drug Information

MeSH Entry Terms：

1-bromo-3,4-(methylenedioxy)benzene

5-Bromo-1,3-benzodioxole Use and Manufacturing

A solution of benzo[d][1, 3]dioxole (6.1 g, 50.00 mmol, 1.00 equiv) and N-bromo-succinamide (NBS) (9.3 g, 52.5 mmol, 1.05 equiv) in CHClGeneral procedure: To a solution of compounds 20b and 20c (75 mmol) in dichloromethane (210 mL) containing TsOH (10mmol), silica gel G 60 230-400 mesh (37 g) in nitrogen atmosphere at 0 °C, was added NBS (75 mmol) slowly.The reaction was stirred at room temperature by 3 hours.The work up was performed with 300 mL of saturated NaHCO3 solution and the product was extracted with ethylacetate (3 × 150 mL). The organic phase was dried over MgSO4 and the solvent removed under reduced pressure.The products were purified by distillation at low pressure (3 mmHg).General procedure: A mixture of substrate (1 mmol), CuBr

Computed Properties

Molecular Weight:201.02
XLogP3:2.3
Hydrogen Bond Acceptor Count:2
Exact Mass:199.94729
Monoisotopic Mass:199.94729
Topological Polar Surface Area:18.5
Heavy Atom Count:10
Complexity:129
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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