o-Hydroxyphenylessigsure
(2-Hydroxyphenyl)acetic acid
Grundinformationen
- CAS
614-75-5- Standard-SMILES
O=C(O)Cc1ccccc1O- InChIKey
CCVYRRGZDBSHFU-UHFFFAOYSA-N- Summenformel
- C8H8O3
- Durchschnittliche Molmasse
- 152,15 g/mol
- Monoisotopische Masse
- 152,04734411
Überblick
(2-hydroxyphenyl)acetic acid is a hydroxy monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is substituted by a 2-hydroxyphenyl group. It is a metabolite of phenylalanine and is excreted in the urine of patients suffering from diseases like phenylketonuria. It has a role as a mouse metabolite and a human metabolite. It is a member of phenols and a hydroxy monocarboxylic acid. It is functionally related to an acetic acid and a phenol. It is a conjugate acid of a (2-hydroxyphenyl)acetate.
Namen und Bezeichner
- Bevorzugter Name
- (2-Hydroxyphenyl)acetic acid
- IUPAC
- 2-(2-hydroxyphenyl)acetic acid
- Lokaler Name
- o-Hydroxyphenylessigsure
- Englischer Name
- 2-Hydroxyphenylacetic acid
- Summenformel
- C8H8O3
- Molmasse
- 152.15
Namen und Synonyme
2-Hydroxyphenylacetic acid614-75-5(2-Hydroxyphenyl)acetic acid2-Hydroxybenzeneacetic acidBenzeneacetic acid, 2-hydroxy-(o-Hydroxyphenyl)acetic acidAcetic acid, (o-hydroxyphenyl)-UK3R9Q59AValpha-hydroxy phenylacetic acidDTXSID1060633NSC-62000CHEBI:28478
Weitere Namen anzeigen
Glycopyrronium Bromide EP Impurity C2-HPAANSC 620006-APA Impurity 6Valine Impurity 732-Hydroxyphenlacetichydroxyphenylacetateo-Hydroxyphenylacetic2-hydroxyphenylacetate
(2R)-2-oxidanyl-2-phenyl-ethanoic acido-hydroxyphenyl acetic acidRefChem:905769DTXCID3043025210-393-22-(2-hydroxyphenyl)acetic acidO-HYDROXYPHENYLACETIC ACIDortho-Hydroxyphenylacetic acid
Datenbank-Bezeichner
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 0,9
- Polarare Oberfläche (TPSA)
- 57,5 Ų
- H-Brücken-Donoren
- 2
- H-Brücken-Akzeptoren
- 3
- Frei drehbare Bindungen
- 2
- Schwere Atome
- 11
- Formalladung
- 0
- Komplexität
- 144
Experimentelle und physikochemische Eigenschaften
Chemical ClassesOther Classes -> Organic Acids
LogP
0.85
1.47
Solubility44 mg/mL
Melting Point145 - 147 °C
Vapor Pressure0.0000555 [mmHg]
Physical Description
Beige powder; [Sigma-Aldrich MSDS]
Solid
Collision Cross Section
130.1 Ų [M-H]- [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]
130.7 Ų [M-H]-
Physikochemische Eigenschaften
- Schmelzpunkt
- 145 · 145-147 °C (lit.)
- Siedepunkt
- 240 °C · 240°C (estimate)
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 75 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Regulatory InformationChemical: Benzeneacetic acid, 2-hydroxy-
Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to environment
Hazards SummaryAn irritant that may cause tissue destruction and serious eye injury on prolonged or repeated exposure; [Sigma-Aldrich MSDS]
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Toxikologische Informationen
Adverse EffectsDermatotoxin - Skin burns.
Sicherheitsdaten
- F
- 10-23
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29182990
- risk_code
Chemie und Industrie
Verwendung und Herstellung
General Manufacturing InformationBenzeneacetic acid, 2-hydroxy-: ACTIVE
Anwendungen
Verwenden2-Hydroxyphenylacetic Acid is an intermediate in the synthesis of atenolol and 3,4-dihydroxyphenylacetic acid.
Vor- und nachgelagerte Produkte
Vorgelagerte Rohstoffe
Nachgelagerte Produkte
Ergänzende Hinweise
DefinitionChEBI: A hydroxy monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is substituted by a 2-hydroxyphenyl group. It is a metabolite of phenylalanine and is excreted in the urine of patients suffering from diseases like phenylketonuria.
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