3-Amino-2-fluorpropionsure

alpha-Fluoro-beta-alanine

HCID 13351CAS 3821-81-6

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Grundinformationen

Standard-SMILES: NCC(F)C(=O)O
InChIKey: OJQNRNQELNLWHH-UHFFFAOYSA-N
Summenformel: C3H6FNO2
Durchschnittliche Molmasse: 107,08 g/mol
Monoisotopische Masse: 107,0382566

Namen und Bezeichner

Bevorzugter Name: alpha-Fluoro-beta-alanine
IUPAC: 3-amino-2-fluoropropanoic acid
Lokaler Name: 3-Amino-2-fluorpropionsure
Englischer Name: DL-2-Fluoro-3-alanine
Summenformel: C3H6FNO2
Molmasse: 107.08

Namen und Synonyme

3-amino-2-fluoropropanoic acid3821-81-6alpha-Fluoro-beta-alanine2-Fluoro-beta-alanine1461S5575QDTXSID00959160FBALRefChem:555714DTXCID10835284223-318-3dl-2-Fluoro-3-alanine3-Amino-2-fluoropropionic acid

Weitere Namen anzeigen

α-Fluoro-β-alaninea-Fluoro-β-alanineDL-2-Fluoro-β-alaninealfa-Fluoro-beta-Alanine2-Fluoro-3-aminopropanoic acid

a-fluoro-b-alanineMFCD00041324Propanoic acid, 3-amino-2-fluoro-2-Fluoro-.beta.-alanineDL-2-Fluoro-beta-alanineUNII-1461S5575QPropanoic acid, 3-amino-2-fluoro-; ss-Alanine, 2-fluoro- (6CI,7CI,8CI); 3-Amino-2-fluoropropanoic acid; 2-Fluoro-ss-alanine; Fluoro-ss-alanine; a-Fluoro-ss-alanineEINECS 223-318-3

Datenbank-Bezeichner

CAS: 3821-81-6
PubChem CID: 13351
DTXSID: DTXSID00959160
ChEMBL: CHEMBL3544571
ChEBI: CHEBI:80626
UNII: 1461S5575Q
EC Number: 223-318-3
Nikkaji: J79.862B

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -3
Polarare Oberfläche (TPSA): 63,3 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 2
Schwere Atome: 7
Formalladung: 0
Komplexität: 75

Physikochemische Eigenschaften

Schmelzpunkt: 222 °C · 222 °C
Siedepunkt: 264.5 · 264.5±25.0 °C(Predicted)
Dichte: 1.302 · 1.302±0.06 g/cm3(Predicted)
storage temp.: -20 °C · -20°C Freezer, Under Inert Atmosphere
Löslichkeit: Water (Slightly)
Aggregatzustand: Solid
pka: 1.54 · 1.54±0.16(Predicted)
Farbe: White to Pale Beige
InChI: 1S/C3H6FNO2/c4-2(1-5)3(6)7/h2H,1,5H2,(H,6,7)
InChIKey: OJQNRNQELNLWHH-UHFFFAOYSA-N
SMILES: NCC(F)C(O)=O

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)

Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.