ethyl (3S)-3-hydroxy-4-iodobutanoate

HCID 13778740

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Grundinformationen

CAS: 112100-39-7
Standard-SMILES: CCOC(=O)C[C@H](O)CI
InChIKey: SMWBHOKQXGBYJN-YFKPBYRVSA-N
Summenformel: C6H11IO3
Durchschnittliche Molmasse: 258,05 g/mol
Monoisotopische Masse: 257,97529

Namen und Bezeichner

Bevorzugter Name: ethyl (3S)-3-hydroxy-4-iodobutanoate
IUPAC: ethyl (3S)-3-hydroxy-4-iodobutanoate
Englischer Name: BUTANOIC ACID, 3-HYDROXY-4-IODO-, ETHYL ESTER, (S)
Summenformel: C6H11IO3
Molmasse: 258.05

Namen und Synonyme

112100-39-7ethyl (3S)-3-hydroxy-4-iodobutanoateRefChem:593107101-132-2(S)-Ethyl 3-hydroxy-4-iodobutanoateBUTANOIC ACID, 3-HYDROXY-4-IODO-, ETHYL ESTER, (S)MFCD00672874Ethyl (S)-3-hydroxy-4-iodobutanoate(S)-3-hydroxy-4-iodobutanoic acid ethyl esterSCHEMBL2168521SMWBHOKQXGBYJN-YFKPBYRVSA-NEthyl 3(S)-hydroxy-4-iodobutyrate

Weitere Namen anzeigen

ETHYL S(-)-4-IODO-3-HYDROXYBUTYRATEETHYL (S)-4-IODO-3-HYDROXYBUTANOATEButanoic acid,3-hydroxy-4-iodo-, ethyl ester, (3S)-

ethyl (S)-4-iodo-3-hydroxybutyrateAKOS024463439ethyl (S) -4-iodo-3-hydroxybutyrateSY466261EN300-7409753

Datenbank-Bezeichner

CAS: 112100-39-7
PubChem CID: 13778740
EC Number: 101-132-2
Nikkaji: J1.624.492I

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,9
Polarare Oberfläche (TPSA): 46,5 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 5
Schwere Atome: 10
Formalladung: 0
Komplexität: 105

Physikochemische Eigenschaften

Siedepunkt: 294.7 · 294.7±25.0 °C(Predicted)
Dichte: 1.746 · 1.746±0.06 g/cm3(Predicted)
pka: 13.23 · 13.23±0.20(Predicted)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+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.