4-(Methylthio)benzeneacetonitrile
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4-(Methylthio)benzeneacetonitrile
structure -
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CAS No:
38746-92-8
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Formula:
C9H9NS
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Chemical Name:
4-(Methylthio)benzeneacetonitrile
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Synonyms:
Benzeneacetonitrile,4-(methylthio)-;Acetonitrile,[p-(methylthio)phenyl]-;4-(Methylthio)benzeneacetonitrile;p-(Methylthio)phenylacetonitrile;[4-(Methylthio)phenyl]acetonitrile;4-Methylsulfanylphenylacetonitrile;2-[4-(Methylsulfanyl)phenyl]acetonitrile
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CAS No:
Characteristics
49.09000
2.47458
1.11±0.1 g/cm3
40.5-41.5 °C
120.5-127.5 °C @ Press: 1 Torr
180.8ºC
1.576
Safety Information
IRRITANT, IRRITANT-HARMFUL
3276
20/21/22-36/37/38
26-36/37/39
Xi
|Warning|H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P271, P273, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P391, P403+P233, P405, and P501|Aggregated GHS information provided by 4 companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Computed Properties
Molecular Weight:163.24
XLogP3:2.4
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:2
Exact Mass:163.04557046
Monoisotopic Mass:163.04557046
Topological Polar Surface Area:49.1
Heavy Atom Count:11
Complexity:150
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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