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5-BROMOISOPHTHALALDEHYDE

5-BROMOISOPHTHALALDEHYDE structure

CAS No:
120173-41-3
Formula:
C8H5BrO2
Chemical Name:
5-BROMOISOPHTHALALDEHYDE
Synonyms:
5-BROMOISOPHTHALALDEHYDE;1,3-BisforMyl-5-broMobenzene;5-Bromo-1,3-benzenedicarboxaldehyde;5-bromoisophthaldehyde;5-bromobenzene-1,3-dicarbaldehyde
Categories:
Pharmaceutical Intermediates > Bulk Drug Intermediates

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5-BROMOISOPHTHALALDEHYDE Basic Attributes

Molecular Weight：

213.0281

Exact Mass：

211.94700

DSSTox ID：

DTXSID20559626

HScode：

2913000090

Characteristics

PSA：

34.1

XLogP3：

1.5

Density：

1.652±0.06 g/cm3(Predicted)

Boiling Point：

307.1±27.0 °C(Predicted)

Flash Point：

126.6ºC

Refractive Index：

1.657

Vapor Pressure：

0.000741mmHg at 25°C

Safety Information

GHS Classification：

|Warning|H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501|The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

5-BROMOISOPHTHALALDEHYDE Use and Manufacturing

Manganese dioxide (IV) (35.5 g, 408 mmol) was added to a tetrahydrofuran (250 ml) solution of (5-bromo-1, 3-phenylene)dimethanol (3.60 g, 16.6 mmol) and heated at 60 °C for 4 hours. Thereafter, filtration with Celite was carried out, and the solvent was removed from the filtrate under reduced pressure. 5-bromoisophthalaldehyde (1.61 g, 46percent) was obtained as a white solid.

Computed Properties

Molecular Weight:213.03
XLogP3:1.5
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:2
Exact Mass:211.94729
Monoisotopic Mass:211.94729
Topological Polar Surface Area:34.1
Heavy Atom Count:11
Complexity:142
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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