3-(1-Cyanoethyl)benzoic acid
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3-(1-Cyanoethyl)benzoic acid
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CAS No:
5537-71-3
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Formula:
C10H9NO2
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Chemical Name:
3-(1-Cyanoethyl)benzoic acid
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Synonyms:
Benzoic acid,3-(1-cyanoethyl)-;Benzoic acid,m-(1-cyanoethyl)-;3-(1-Cyanoethyl)benzoic acid;2-(3-Carboxyphenyl)propionitrile;m-(1-Cyanoethyl)benzoic acid;NSC 113992;DF 2107Y
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CAS No:
Description
ChEBI: Benzoic acid meta-substituted with a 1-cyanoethyl group.
3-(1-cyanoethyl)benzoic acid is benzoic acid meta-substituted with a 1-cyanoethyl group.
Safety Information
NONH for all modes of transport
3
R22;R41;R43
S26-S36/37/39-S36/37/38
Xn:Harmful;
P280-P305 + P351 + P338
H302-H317-H318
|Danger|H302 (95.35%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P272, P280, P301+P312, P302+P352, P305+P351+P338, P310, P321, P330, P333+P313, P363, and P501|Aggregated GHS information provided by 43 companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
3-(1-Cyanoethyl)benzoic acid Use and Manufacturing
3-(1-Cyanoethyl)benzoic Acid is a intermediate for the synthetic preparation of various pharmaceutical compounds. 3-(1-Cyanoethyl)benzoic Acid was used in studies examining the enantioselectivity of n itrile hydratases.
Computed Properties
Molecular Weight:175.18
XLogP3:2.2
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:2
Exact Mass:175.063328530
Monoisotopic Mass:175.063328530
Topological Polar Surface Area:61.1
Heavy Atom Count:13
Complexity:241
Undefined Atom Stereocenter Count:1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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