3'-Hydroxyphenylacetic acid (HCID 12122)

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 Struktureigenschaften

XLogP: 0,9
Polarare Oberfläche (TPSA): 57,5 Å²
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 Å² [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

GHS-Klassifizierung

GHS Classification · 4 Einträge

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

(2,5-Dihydroxyphenyl)essigsure

Nachgelagerte Produkte

m-Isobutyl ibuprofen α-Methyl-3-[[(trifluoromethyl)sulfonyl]oxy]-benzeneacetic Acid Methyl Ester 1-(3-propan-2-yloxyphenyl)propan-2-ol Benzeneacetaldehyde, 3-hydroxy-α-(hydroxymethylene)-Methyl 3-((Trifluoromethylsulfonyl)oxy)phenylacetate Methyl 2-(3-Hydroxycyclohexyl)acetate Benzeneacetic acid, 3-Methoxy-4-nitro-, ethyl ester 2-(3-Hydroxy-4-nitrophenyl)acetic acid

Anbieter50 Anbieter

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

衢州润东化工有限公司0570-8789886 18892685668 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

韶远科技（上海）有限公司021-50795510 4000665055 · [email protected]

科瑞迪化学400-821-5857 021-64326257 · [email protected]

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.