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4-Bromocatechol

4-Bromocatechol structure

CAS No:
17345-77-6
Formula:
C6H5BrO2
Chemical Name:
4-Bromocatechol
Synonyms:
1,2-Benzenediol,4-bromo-;Pyrocatechol,4-bromo-;4-Bromo-1,2-benzenediol;4-Bromocatechol;4-Bromopyrocatechol;1-Bromo-3,4-dihydroxybenzene;p-Bromocatechol;4-Bromo-1,2-dihydroxybenzene;3,4-Dihydroxybromobenzene;5-Bromo-2-hydroxyphenol
Categories:
Chemical Reagents > Organic Reagents

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Description

Grey powder

4-Bromocatechol is a member of catechols.

4-Bromocatechol Basic Attributes

Molecular Weight：

189.01

Exact Mass：

189.01

EC Number：

241-370-5

DSSTox ID：

DTXSID10169617

HScode：

29081990

Characteristics

PSA：

40.5

XLogP3：

2.5

Density：

1.844±0.06 g/cm3(Predicted)

Melting Point：

86 °C

Boiling Point：

280.5±20.0 °C(Predicted)

Flash Point：

123.5±21.8 °C

Refractive Index：

1.657

Water Solubility：

1.63e+01 g/l

Vapor Pressure：

0.00222mmHg at 25°C

Safety Information

hazard class code：

36/37/38

safety instructions：

26-36/37/39-24/25

Precautionary statement(s)：

P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, P501

Hazard Statements：

H315

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 3 companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Drug Information

MeSH Entry Terms：

4-bromocatechol

4-Bromocatechol Use and Manufacturing

Methods of Manufacturing

Dissolve catechol in glacial acetic acid and add bromine and glacial acetic acid to the solution prepared by dropwise cooling. After 2 hours of reaction, the acetic acid was distilled off under reduced pressure. The obtained crude product was dissolved in a solvent, decolorized with activated carbon, separated, and dried to obtain a finished product.

Uses

A type of human dopamine sulfotransferase, belonging to the catechol family of molecules.

Computed Properties

Molecular Weight:189.01
XLogP3:2.5
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:2
Exact Mass:187.94729
Monoisotopic Mass:187.94729
Topological Polar Surface Area:40.5
Heavy Atom Count:9
Complexity:97.1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

Material

Catechol

Carbon tetrachloride

Acetic acid

Hydrogen peroxide

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