3-Hydroxy-3-phenylpropanoic acid

HCID 92959CAS 3480-87-3

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Grundinformationen

Standard-SMILES: O=C(O)CC(O)c1ccccc1
InChIKey: AYOLELPCNDVZKZ-UHFFFAOYSA-N
Summenformel: C9H10O3
Durchschnittliche Molmasse: 166,17 g/mol
Monoisotopische Masse: 166,06299418

Überblick

3-hydroxy-3-phenylpropionic acid is a 3-hydroxy carboxylic acid that is 3-phenylpropionic acid in which one of the hydrogens beta to the carboxy group is replaced by a hydroxy group. It is a monocarboxylic acid and a 3-hydroxy carboxylic acid. It is functionally related to a 3-phenylpropionic acid. It is a conjugate acid of a 3-hydroxy-3-phenylpropionate.

Namen und Bezeichner

Bevorzugter Name: 3-Hydroxy-3-phenylpropanoic acid
IUPAC: 3-hydroxy-3-phenylpropanoic acid
Englischer Name: 3-Hydroxy-3-phenyl-propionic acid
Summenformel: C9H10O3
Molmasse: 166.17

Namen und Synonyme

3-Hydroxy-3-phenylpropanoic acidRefChem:502380805-848-23480-87-33-Hydroxy-3-phenylpropionic acid3-hydroxy-3-phenyl-propionic acidbeta-Hydroxyphenylpropionic acidMFCD00137907Benzenepropanoic acid, beta-hydroxy-NSC 16256NSC 120422S2W4LWS09C

Weitere Namen anzeigen

3-Hydroxy-3-phenyLβ-Phenylhydracrylic acidβ-Hydroxybenzenepropanoic acid3-Phenyl-3-hydroxypropanoic acidBenzenepropanoic acid, β-hydroxy-3-Hydroxy-3-phenylpropionicAcid>

NSC-16256NSC-1204223-HYDROXY-3-PHENYL-PROPANOIC ACIDbeta-Phenylhydracrylic acidUNII-S2W4LWS09COprea1_612432beta-Hydroxybenzenepropanoic acidSCHEMBL186610

Datenbank-Bezeichner

CAS: 3480-87-3
PubChem CID: 92959
DTXSID: DTXSID70901075
ChEBI: CHEBI:19929
UNII: S2W4LWS09C
EC Number: 805-848-2
Nikkaji: J7.954E

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,1
Polarare Oberfläche (TPSA): 57,5 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 3
Schwere Atome: 12
Formalladung: 0
Komplexität: 150

Physikochemische Eigenschaften

Schmelzpunkt: 115 · 115-118℃
Siedepunkt: 329 ℃ · 329℃
Dichte: 1.262 · 1.262
Flammpunkt: 167 ℃ · 167℃
storage temp.: Sealed in dry,Room Temperature
Aggregatzustand: powder to crystal
pka: 1 · pK1:4.40 (25°C)
Farbe: White to Light yellow

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]

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

Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.