(2R)-2-phenylmethoxypropanoic acid

HCID 7000104

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Grundinformationen

CAS: 100836-85-9
Standard-SMILES: C[C@@H](OCc1ccccc1)C(=O)O
InChIKey: XWAVPOFYNPXXEL-MRVPVSSYSA-N
Summenformel: C10H12O3
Durchschnittliche Molmasse: 180,2 g/mol
Monoisotopische Masse: 180,07864424

Namen und Bezeichner

Bevorzugter Name: (2R)-2-phenylmethoxypropanoic acid
IUPAC: (2R)-2-phenylmethoxypropanoic acid
Englischer Name: (R)-(+)-2-BENZYLOXYPROPIONIC ACID
Summenformel: C10H12O3
Molmasse: 180.2

Namen und Synonyme

(2R)-2-phenylmethoxypropanoic acidRefChem:397287628-833-0100836-85-9(R)-2-(benzyloxy)propanoic acid(R)-(+)-2-BENZYLOXYPROPIONIC ACID(2R)-2-(benzyloxy)propanoic acidPropanoic acid, 2-(phenylmethoxy)-, (2R)-MFCD06799065(R)-2-(benzyloxy)propanoicacidO-Benzyl-D-lactic acid(2R)-2-(benzyloxy)propionic acid

Weitere Namen anzeigen

(R)-(+)-O-Benzyllactic acid(R)-2-(Benzyloxy)propanoic acid ee(R)-(+)-2-(Benzyloxy)propionic acid[>=97.0% (HPLC)]

(r)-benzyloxypropionic acidSCHEMBL138280SCHEMBL3364446(2R)-2-benzyloxypropanoic acid(R)-2-benzyloxy-propionic acidDTXSID00426463XWAVPOFYNPXXEL-MRVPVSSYSA-NAEA83685

Datenbank-Bezeichner

CAS: 100836-85-9
PubChem CID: 7000104
DTXSID: DTXSID00426463
EC Number: 628-833-0
Nikkaji: J1.485.091K

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,6
Polarare Oberfläche (TPSA): 46,5 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 4
Schwere Atome: 13
Formalladung: 0
Komplexität: 162

Physikochemische Eigenschaften

Schmelzpunkt: 52 · 52-55 °C
Siedepunkt: 328.2 · 328.2±17.0 °C(Predicted)
Dichte: 1.15 · 1.150
storage temp.: Sealed in dry,Room Temperature
pka: 3.57 · 3.57±0.10(Predicted)
Wasserlöslichkeit: Insoluble in water.
BRN: 4675524 · 4675524
InChI: InChI=1S/C10H12O3/c1-8(10(11)12)13-7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,11,12)/t8-/m1/s1
InChIKey: XWAVPOFYNPXXEL-MRVPVSSYSA-N
SMILES: C(O)(=O)[C@H](OCC1=CC=CC=C1)C
CAS Datenbank: 100836 · 100836-85-9

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H317 (90.9%): May cause an allergic skin reaction [Warning Sensitization, Skin]；H319 (100%): Causes serious eye irritation [Warning 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, P271, P272, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 reports by companies from 4 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.