m-Hydroxyphenylessigsure
3'-Hydroxyphenylacetic acid
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Grundinformationen
- CAS
621-37-4- Standard-SMILES
O=C(O)Cc1cccc(O)c1- InChIKey
FVMDYYGIDFPZAX-UHFFFAOYSA-N- Summenformel
- C8H8O3
- Durchschnittliche Molmasse
- 152,15 g/mol
- Monoisotopische Masse
- 152,04734412
Überblick
3-hydroxyphenylacetic acid is a monocarboxylic acid that is phenylacetic acid in which the hydrogen at position 3 on the benzene ring is replaced by a hydroxy group. It has a role as a human xenobiotic metabolite. It is a monocarboxylic acid and a member of phenols. It is functionally related to an acetic acid. It is a conjugate acid of a 3-hydroxyphenylacetate.
Namen und Bezeichner
- Bevorzugter Name
- 3'-Hydroxyphenylacetic acid
- IUPAC
- 2-(3-hydroxyphenyl)acetic acid
- Lokaler Name
- m-Hydroxyphenylessigsure
- Englischer Name
- 3-Hydroxyphenylacetic acid
- Summenformel
- C8H8O3
- Molmasse
- 152.15
Namen und Synonyme
3-Hydroxyphenylacetic acid621-37-42-(3-hydroxyphenyl)acetic acid(3-Hydroxyphenyl)acetic acid3-Hydroxybenzeneacetic acid(m-Hydroxyphenyl)acetic acidBenzeneacetic acid, 3-hydroxy-Acetic acid, (m-hydroxyphenyl)-K59Z6Z8REFCHEBI:17445DTXSID90211148NSC-14360
Weitere Namen anzeigen
NSC 14360Valine Impurity 723-(Carboxymethyl)phenolBetween the hydroxy acid3-HYDROXYPHENOLACETICACID3-Hdroxyphenylacetic acid3-hydroxy-benzeneaceticaci
HMDB004403'-HYDROXYPHENYLACETIC ACIDmeta-hydroxyphenylacetic acidRefChem:502526DTXCID90133639210-684-4M-HYDROXYPHENYLACETIC ACID3-Hydroxyphenylacetate
Datenbank-Bezeichner
- CAS
621-37-4- PubChem CID
- 12122
- DTXSID
DTXSID90211148- ChEMBL
CHEMBL190035- ChEBI
CHEBI:17445- UNII
- K59Z6Z8REF
- EC Number
- 210-684-4
- Nikkaji
- J3.004J
Eigenschaften
Berechnete StruktureigenschaftenWird ergänzt
- 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
LogP0.85
Solubility1000.0 mg/mL
Melting Point129 °C
Physical DescriptionSolid
Collision Cross Section135.74 Ų [M+Na-2H]- [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]
Physikochemische Eigenschaften
- Schmelzpunkt
- 129 · 129-133 °C(lit.)
- Siedepunkt
- 234.6 °C · 234.6°C (rough estimate)
- Dichte
- 1.2143 · 1.2143 (rough estimate)
- Brechungsindex
- 1.4945 · 1.4945 (estimate)
- storage temp.
- Inert atmosphere,Room Temperature
- Löslichkeit
- 1000 g/l · 1000g/l
- pka
- 4.21 · 4.21±0.10(Predicted)
- Aggregatzustand
- Crystalline Powder
- Farbe
- White to beige-brown
- PH
- 2.5 · 2.5-2.7 (20g/l, H2O)
- BRN
- 2086506 · 2086506
- Stabilität
- Store in Freezer
- InChI
- 1S/C8H8O3/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)
- InChIKey
- FVMDYYGIDFPZAX-UHFFFAOYSA-N
- SMILES
- OC(=O)Cc1cccc(O)c1
- CAS Datenbank
- 621 · 621-37-4(CAS DataBase Reference)
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 47 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Regulatory Information(3-Hydroxyphenyl)-acetic acid: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Sicherheitsdaten
- wgk
- 3
- hs_code
- 29182990
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36
- hazard_class
- IRRITANT
- Speicherklasse
- 11 - Combustible Solids
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
Chemie und Industrie
Pharmakologische Informationen
Metabolism/Metabolites3-hydroxyphenylacetic acid has known human metabolites that include 2-Phenylacetic acid.
Cellular LocationsCytoplasm
Anwendungen
Verwenden3-Hydroxyphenylacetic Acid (cas# 621-37-4) is a compound useful in organic synthesis.
Vor- und nachgelagerte Produkte
Vorgelagerte Rohstoffe
Nachgelagerte Produkte
Ergänzende Hinweise
DefinitionChEBI: A monocarboxylic acid that is phenylacetic acid in which the hydrogen at position 3 on the benzene ring is replaced by a hydroxy group.
Zugehörige Reaktionen
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Notizen zur Verbindung
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