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3,5-Difluorobenzonitrile

3,5-Difluorobenzonitrile structure

CAS No:
64248-63-1
Formula:
C7H3F2N
Chemical Name:
3,5-Difluorobenzonitrile
Synonyms:
Benzonitrile,3,5-difluoro-;3,5-Difluorobenzonitrile;3,5-Difluorobenzenenitrile
Categories:
Organic Chemistry > Organic Fluorine Compound

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Description

white crystals

3,5-Difluorobenzonitrile Basic Attributes

Molecular Weight：

139.1

Exact Mass：

139.10

BRN：

2082206

EC Number：

264-752-3

DSSTox ID：

DTXSID60214464

HScode：

2926909090

Characteristics

PSA：

23.8

XLogP3：

1.8

Appearance：

white solid

Density：

1.3±0.1 g/cm3

Melting Point：

85-86 °C @ Solvent: Hexane, Ethyl acetate

Boiling Point：

160 °C

Flash Point：

56.0±21.8 °C

Refractive Index：

1.486

Storage Conditions：

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

Safety Information

Packing level：

III

Hazard category：

6.1

Transport codes：

3276

wgk germany：

hazard class code：

20/21/22-36/37/38

safety instructions：

26-36-36/37/39-36/37

Marks：

Xn,Xi

Hazard note：

Harmful/Irritant

Stability/Shelf Life：

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

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

3,5-Difluorobenzonitrile Use and Manufacturing

Methods of 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.General procedure: Aryl iodide (0.7 mmol, 1 equiv), tert-butyl isocyanide (2.1 mmol, 237 μL, 3 equiv), Pd(OAc)

Uses

Pharmaceutical, pesticide, liquid crystal material intermediate

Computed Properties

Molecular Weight:139.10
XLogP3:1.8
Hydrogen Bond Acceptor Count:3
Exact Mass:139.02335542
Monoisotopic Mass:139.02335542
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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