3-(Hydroxymethyl)benzonitrile
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3-(Hydroxymethyl)benzonitrile
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CAS No:
874-97-5
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Formula:
C8H7NO
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Chemical Name:
3-(Hydroxymethyl)benzonitrile
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Synonyms:
Benzonitrile,3-(hydroxymethyl)-;m-Tolunitrile,α-hydroxy-;3-(Hydroxymethyl)benzonitrile;m-Cyanobenzyl alcohol;3-Cyanobenzyl alcohol;3-Cyanobenzenemethanol;185532-93-8
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CAS No:
Safety Information
UN 3276
3
R36/37/38
S23-S36
Xi
P261-P305 + P351 + P338
H315-H319-H335
|Warning|H315 (97.5%): Causes skin irritation [Warning Skin corrosion/irritation]|P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 40 companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
3-(Hydroxymethyl)benzonitrile Use and Manufacturing
A suspension of the compound (120 mg) obtained in step 3 of Example 74, 18-crown-6 ether (18 mg), potassium carbonate (95 mg) and 3-cyanobenzyl alcohol (80 mul) in dimethyl sulfoxide (1.1 ml) was stirred at 80C for 17 hours. After cooling, the reaction solution was diluted with water, followed by extraction with ethyl acetate. The extract was washed with water and saturated saline in this order and then dried over anhydrous sodium sulfate. The solvent was distilled off under reduced pressure, and the residue obtained was purified by silica gel column chromatography (n-hexane/ethyl acetate) to obtain the title compound (92.8 mg). 1H-NMR (CDCl3) delta: 1.67 (9H, s), 2.51 (3H, s), 4.13 (2H, s), 5.46 (2H, s), 6.62 (1H, dd, J = 7.7, 1.3 Hz), 7.03-7.10 (1H, m), 7.16-7.23 (1H, m), 7.35-7.41 (1H, m), 7.42 (1H, dd, J = 8.0, 1.3 Hz), 7.48-7.59 (3H, m). MS (m/z) : 450 (M+H)+.
Computed Properties
Molecular Weight:133.15
XLogP3:0.8
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:1
Exact Mass:133.052763847
Monoisotopic Mass:133.052763847
Topological Polar Surface Area:44
Heavy Atom Count:10
Complexity:147
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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