2,3-Difluorobenzonitrile
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2,3-Difluorobenzonitrile
structure -
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CAS No:
21524-39-0
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Formula:
C7H3F2N
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Chemical Name:
2,3-Difluorobenzonitrile
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Synonyms:
Benzonitrile,2,3-difluoro-;2,3-Difluorobenzonitrile;1,2-Difluoro-3-cyanobenzene
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CAS No:
Characteristics
23.8
1.8
colorless to light yellow liquid
1.3±0.1 g/cm3
189 °C
167 °F
1.486
Keep away from heat, sparks, and flame. Keep away from sources of ignition. Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
1.71E-05mmHg at 25°C
Safety Information
III
6.1
3276
3
20/21/22-36/37/38
26-36/37/39-36/37
Xn,T,Xi
Toxic
Stable at room temperature in closed containers under normal storage and handling conditions.
P261-P280-P305 + P351 + P338
H302 + H312 + H332-H315-H319-H335
|Warning|H302 (99.01%): 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 203 companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
2,3-Difluorobenzonitrile Use and Manufacturing
a) 7-Fluorobenzo[d]isoxazol-3-amine A3 Potassium tert-butoxide (887 mg, 7.91 mmol) was added to a suspension of acetohydroxamic acid (594 mg, 7.91 mmol) in DMF (10 ml.) and the reaction was stirred at room temperature for 30 minutes. 2, 3-Difluorobenzonitrile (1.00 g, 7.19 mmol) was added and the reaction was heated to 50 C for 1 hour. Upon cooling, the reaction mixture was diluted with an aqueous saturated solution of NaCI (15 ml_), the aqueous layer was extracted with EtOAc (3 x 100 ml.) the organics were combined, dried (Na2SO4) and filtered and the volatiles were removed in vacuo. The resulting gum was loaded onto silica gel and purified by column chromatography (Biotage Isolera, 24g S1O2 cartridge, 0-100% EtOAc in petroleum benzine 40-60 C) to yield the title compound as a white solid (303 mg, 27%). 1H NMR (400 MHz, CDCI3) d = 7.33 (dd, J= 7.6, 1.3, 1H), 7.30 - 7.26 (m, 1H), 7.26 - 7.19 (m, 1H), 4.45 (s, 2H). [187] LCMS-B: rt 3.371 min, m/z 153.2 [M+H]+.
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:160
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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