1,4-Benzenediacetonitrile
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1,4-Benzenediacetonitrile
structure -
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CAS No:
622-75-3
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Formula:
C10H8N2
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Chemical Name:
1,4-Benzenediacetonitrile
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Synonyms:
1,4-Benzenediacetonitrile;p-Benzenediacetonitrile;p-Xylylene dicyanide;p-Phenylenediacetonitrile;p-Bis(cyanomethyl)benzene;p-(Cyanomethyl)benzyl cyanide;1,4-Bis(cyanomethyl)benzene;p-Xylylenedinitrile;7,8-Dicyano-p-xylene;1,4-Phenylenediacetonitrile;1,4-Phenyldiacetonitrile;NSC 513731;4-Cyanomethylphenylacetonitrile;2,2′-(1,4-Phenylene) diacetonitrile;1,4-Di(cyanomethyl)benzene;2-[4-(Cyanomethyl)phenyl]acetonitrile
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CAS No:
1,4-Benzenediacetonitrile Basic Attributes
156.18
156.18
1866157
210-751-8
513731
DTXSID7060758
2926909090
Characteristics
47.6
1.2
White powder.
1.1±0.1 g/cm3
222 °C
85 °C @ Press: 12 Torr
163.6±16.2 °C
1.550
Insoluble in water.
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
Safety Information
III
6.1
3276
3
20/21/22-36/37/38
26-37/39-24/25-22-36
Xn,Xi
Stable under normal temperatures and pressures.
P261-P280-P305 + P351 + P338
H302 + H312 + H332-H315-H319-H335
|Danger|H301 (11.36%): Toxic if swallowed [Danger Acute toxicity, oral]|P261, P264, P270, P271, P280, P301+P310, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P311, P312, P321, P322, P330, P332+P313, P337+P313, P361, P362, P363, P403+P233, P405, and P501|Aggregated GHS information provided by 44 companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
1,4-Benzenediacetonitrile Use and Manufacturing
A mixture of 1, 4-bis(bromomethyl)benze d cyanopotassium (4.80 g, 73.6 mmol) in ethanol (80.0 mL) and water (40 mL) was stirred at 50-60 °C for 3 hours. Water (300 mL) was added into the mixture. The resulting mixture was extracted with DCM (3 x 200 mL). The combined organic layer was washed with water (200 mL) three times and brine (200 mL), then concentrated to afford 2, 2'-(1, 4-phenylene)diacetonitrile (4.3 g, 91percent yield) as a white solid.
1,4-Benzenediacetonitrile: ACTIVE
Computed Properties
Molecular Weight:156.18
XLogP3:1.2
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:2
Exact Mass:156.068748264
Monoisotopic Mass:156.068748264
Topological Polar Surface Area:47.6
Heavy Atom Count:12
Complexity:193
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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