2-(Phenylthio)acetonitrile
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2-(Phenylthio)acetonitrile
structure -
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CAS No:
5219-61-4
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Formula:
C8H7NS
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Chemical Name:
2-(Phenylthio)acetonitrile
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Synonyms:
Acetonitrile,2-(phenylthio)-;Acetonitrile,(phenylthio)-;2-(Phenylthio)acetonitrile;(Phenylthio)acetonitrile;Cyanomethyl phenyl sulfide;2-(Phenylsulfanyl)acetonitrile
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CAS No:
2-(Phenylthio)acetonitrile Basic Attributes
149.21300
149.21
226-013-3
QYR5862VFA
DTXSID10200216
29309099
Characteristics
49.09000
2.30228
1.142 g/mL at 25 °C(lit.)
146-147 °C @ Press: 14 Torr
146-147°C/14mm
n20/D 1.583(lit.)
Not miscible or difficult to mix in water.
Safety Information
III
6.1
3276
3
22
S23-S24/25
AM1900000
Xn,T
P264, P270, P301+P312, P330, P501
H302
|Warning|H302 (97.73%): Harmful if swallowed [Warning Acute toxicity, oral]|P264, P270, P301+P312, P330, and P501|Aggregated GHS information provided by 44 companies from 4 notifications to the ECHA C&L Inventory.
Computed Properties
Molecular Weight:149.21
XLogP3:2.7
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:2
Exact Mass:149.02992040
Monoisotopic Mass:149.02992040
Topological Polar Surface Area:49.1
Heavy Atom Count:10
Complexity:129
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
