CAS 227200-13-7 Ethyl 4-cyano-3-hydroxybutanoate (HCID 4184461)

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Basic information

CAS: 227200-13-7
Standard SMILES: CCOC(=O)CC(O)CC#N
InChIKey: LOQFROBMBSKWQY-UHFFFAOYSA-N
Molecular formula: C7H11NO3
Average molar mass: 157.17 g/mol
Monoisotopic mass: 157.07389321

Names & identifiers

Preferred name: Ethyl 4-cyano-3-hydroxybutanoate
IUPAC: ethyl 4-cyano-3-hydroxybutanoate

Names & synonyms

ethyl 4-cyano-3-hydroxybutanoate227200-13-7DTXSID20400447RefChem:343933DTXCID60351303958-246-8ethyl 4-cyano-3-hydroxybutyrate(R)-Ethyl 4-cyano-3-hydroxybutyrateMFCD077810404-cyano-3-hydroxybutanoic acid ethyl esterSCHEMBL198108ethyl 4-cyano-3-hydroxy-butanoate

Show more names

AKOS025142183AB05567SB44723NS-01221SY264234EN300-153376

Database identifiers

CAS: 227200-13-7
PubChem CID: 4184461
DTXSID: DTXSID20400447
EC Number: 958-246-8
Nikkaji: J1.627.721E

Properties

Computed structural properties

XLogP: -0.5
Topological polar surface area: 70.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 5
Heavy atoms: 11
Formal charge: 0
Complexity: 170

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.