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Ethyl chlorocyanoacetate

HCID 554591
NotesReactions
Basic informationNames & identifiersPropertiesRelated reactionsCompound notes
Substructure searchFind similar structures

Basic information

CAS
18964-26-6
Standard SMILES
CCOC(=O)C(Cl)C#N
InChIKey
XLKNEDJUGDVJDP-UHFFFAOYSA-N
Molecular formula
C5H6ClNO2
Average molar mass
147.56 g/mol
Monoisotopic mass
147.00870611

Names & identifiers

Preferred name
Ethyl chlorocyanoacetate
IUPAC
ethyl 2-chloro-2-cyanoacetate

Names & synonyms

Ethyl chlorocyanoacetate18964-26-6DTXSID10339217RefChem:344781DTXCID10290298XLKNEDJUGDVJDP-UHFFFAOYSA-Nethyl chloro(cyano)acetateSCHEMBL8624115

Database identifiers

CAS
18964-26-6
PubChem CID
554591
DTXSID
DTXSID10339217
Nikkaji
J1.366.775F

Properties

Computed structural properties

XLogP
1.1
Topological polar surface area
50.1 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
3
Rotatable bonds
3
Heavy atoms
9
Formal charge
0
Complexity
148

Related reactions

4 records
New reaction record
HRID 215596 reaction equation
HRID 215596As reactantTraining data from https://doi.org/10.1039/C8SC04228D (6/10)
HRID 956606 reaction equation
HRID 956606As productValidation data from https://doi.org/10.1039/C8SC04228D
HRID 2396578 reaction equation
HRID 2396578As reactantuspto-grants-1996_02
HRID 2396579 reaction equation
HRID 2396579As productuspto-grants-1996_02

Compound notes

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On this pageBasic informationNames & identifiersPropertiesRelated reactionsCompound notes