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3,5-DIBROMOBENZONITRILE

3,5-DIBROMOBENZONITRILE structure

CAS No:
97165-77-0
Formula:
C7H3Br2N
Chemical Name:
3,5-DIBROMOBENZONITRILE
Synonyms:
3,5-DIBROMOBENZONITRILE;3,5-Dibromobenzonitrile,97%;3,5-Dibromobenzonitrile 97%;Benzonitrile, 3,5-dibroMo-
Categories:
Pharmaceutical Intermediates > Bulk Drug Intermediates

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3,5-DIBROMOBENZONITRILE Basic Attributes

Molecular Weight：

260.91

Exact Mass：

258.863220

DSSTox ID：

DTXSID80383944

HScode：

2926909090

Characteristics

PSA：

23.8

XLogP3：

Density：

2.1±0.1 g/cm3

Melting Point：

98 °C

Boiling Point：

261.2°C at 760 mmHg

Flash Point：

111.8±21.8 °C

Refractive Index：

1.663

Safety Information

Hazard category：

IRRITANT

Transport codes：

3276

hazard class code：

20/21/22-36/37/38

safety instructions：

26-36/37/39-36-23-22-4

Marks：

Precautionary statement(s)：

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, P501

Hazard Statements：

H302

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|Aggregated GHS information provided by 2 companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

3,5-DIBROMOBENZONITRILE Use and Manufacturing

General procedure: To a flask containing dried LiCl (0.35 g, 8.24 mmol) was added iPrMgCl (2 M in THF, 4.1 mL) and THF (5 mL) at 15° C. After beingstirred for 15 min, 3-bromo-1-benzonitrile (1.46 g, 8.03 mmol) inTHF (1 mL) was added to the reaction mixture and the obtainedmixture was stirred for 15 min. Then, DMF (1.3 mL, 12 mmol) wasadded at 0° C and the mixture was stirred for 2 h. Then, aq NH3 (7 mL, 28-30percent) and I2 (4.06 g, 16 mmol) were added to the reaction mixture. After being stirred for 2 h at room temperature, the reactionmixture was poured into satd aq Na2SO3 solution and was extracted with CHCl3 (3∗30 mL). The organic layer was dried over Na2SO4 and filtered. After removal of the solvent, the residue waspurified by short column chromatography on silica gel (eluent:hexane/ethyl acetate=9:1, v/v) to provide pure 1, 3-dicyanobenzene (0.73 g) in 71percent yield. Most nitriles mentioned in this work are commercially availableand were identified by comparison with the authentic samples.

Computed Properties

Molecular Weight:260.91
XLogP3:3
Hydrogen Bond Acceptor Count:1
Exact Mass:260.86117
Monoisotopic Mass:258.86322
Topological Polar Surface Area:23.8
Heavy Atom Count:10
Complexity:150
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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