2-Chloro-β-oxobenzenepropanenitrile
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2-Chloro-β-oxobenzenepropanenitrile
structure -
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CAS No:
40018-25-5
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Formula:
C9H6ClNO
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Chemical Name:
2-Chloro-β-oxobenzenepropanenitrile
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Synonyms:
Benzenepropanenitrile,2-chloro-β-oxo-;Acetonitrile,(o-chlorobenzoyl)-;2-Chloro-β-oxobenzenepropanenitrile;o-Chlorophenacyl cyanide;o-Chloro-ω-cyanoacetophenone;o-Chlorobenzoylacetonitrile;(2-Chlorophenyl)cyanomethyl ketone;2-Chlorobenzoylacetonitrile;3-(2-Chlorophenyl)-3-oxopropanenitrile;3-Oxo-3-(2-chlorophenyl)propanenitrile
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CAS No:
2-Chloro-β-oxobenzenepropanenitrile Basic Attributes
179.603
179.60
609-772-9
DTXSID40370158
2926909090
Characteristics
40.9
2
Yellowish Solid
1.3±0.1 g/cm3
101 °C @ Solvent: Ethanol
302.2°C at 760 mmHg
136.6±22.3 °C
1.553
0.001mmHg at 25°C
Safety Information
III
3276
R20/21/22;R36/37/38
S36/37/39-S26-S22
Xn:Harmful;
P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, P501
H302
2-Chloro-β-oxobenzenepropanenitrile Use and Manufacturing
2-Chlorobenzoylacetonitrile is used in the synthesis of Clotiazepam (C587410). Compound commonly found in brown and black hair dyes.
Computed Properties
Molecular Weight:179.60
XLogP3:2
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:2
Exact Mass:179.0137915
Monoisotopic Mass:179.0137915
Topological Polar Surface Area:40.9
Heavy Atom Count:12
Complexity:218
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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2-Chloro-β-oxobenzenepropanenitrile
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