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3,5-Dichlorobenzonitrile

3,5-Dichlorobenzonitrile structure

CAS No:
6575-00-4
Formula:
C7H3Cl2N
Chemical Name:
3,5-Dichlorobenzonitrile
Synonyms:
Benzonitrile,3,5-dichloro-;3,5-Dichlorobenzonitrile;NSC 109596
Categories:
Agrochemicals > Pesticide Intermediates

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Description

white to light yellow crystal powder

3,5-Dichlorobenzonitrile Basic Attributes

Molecular Weight：

172.008

Exact Mass：

172.01

EC Number：

229-495-3

UNII：

EY25KS4R7X

NSC Number：

109596

DSSTox ID：

DTXSID00215950

HScode：

29269090

Characteristics

PSA：

23.8

XLogP3：

2.9

Density：

1.4±0.1 g/cm3

Melting Point：

64-65 °C

Boiling Point：

223.279°C at 760 mmHg

Flash Point：

85.8±16.0 °C

Refractive Index：

1.584

Safety Information

Packing level：

III

Hazard category：

6.1

Transport codes：

3276

wgk germany：

hazard class code：

R20/21/22;R36/37/38

safety instructions：

S26-S37/39-S36/37/39-S22

Marks：

Xn:Harmful;

Precautionary statement(s)：

P261-P280-P305 + P351 + P338

Hazard Statements：

H302 + H312 + H332-H315-H319-H335

GHS Classification：

|Warning|H302 (95.74%): 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 47 companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Drug Information

MeSH Entry Terms：

3,5-dichlorobenzonitrile

3,5-Dichlorobenzonitrile 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.To a solution of Take a 250 mL three-necked flask, add 100 mL of dry tert-amyl alcohol, sodium particles (4.0 g, 100 mmol), 10 mg of ferric chloride, raise the temperature to 100 C, heat and stir under nitrogen for about 30 min, dissolve the sodium particles completely, then cool down to Around 50 C, Then,

Computed Properties

Molecular Weight:172.01
XLogP3:2.9
Hydrogen Bond Acceptor Count:1
Exact Mass:170.9642545
Monoisotopic Mass:170.9642545
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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