3-Methoxyphenylessigsure

(3-Methoxyphenyl)acetic acid

HCID 15719CAS 1798-09-0

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Grundinformationen

Standard-SMILES: COc1cccc(CC(=O)O)c1
InChIKey: LEGPZHPSIPPYIO-UHFFFAOYSA-N
Summenformel: C9H10O3
Durchschnittliche Molmasse: 166,17 g/mol
Monoisotopische Masse: 166,06299418

Überblick

3-Methoxyphenylacetic acid is a monocarboxylic acid.

Namen und Bezeichner

Bevorzugter Name: (3-Methoxyphenyl)acetic acid
IUPAC: 2-(3-methoxyphenyl)acetic acid
Lokaler Name: 3-Methoxyphenylessigsure
Englischer Name: 3-Methoxyphenylacetic acid
Summenformel: C9H10O3
Molmasse: 166.17

Namen und Synonyme

3-Methoxyphenylacetic acid1798-09-02-(3-methoxyphenyl)acetic acid(3-Methoxyphenyl)acetic acid3-Methoxybenzeneacetic acidACETIC ACID, (m-METHOXYPHENYL)-25XLO0T6MYDTXSID70170865RefChem:503277DTXCID4093356217-282-8Benzeneacetic acid, 3-methoxy-

Weitere Namen anzeigen

AKOS BBS-00006497RARECHEM AL BO 0124m-Anisyl-acetic AcidAtenolol Impurity 44MethoxyphenylaceticAci3-MeO-phenylacetic acidM-METHOXY-A-TOLUIC ACID3-MethoxyphenylessigsureBetween the Methoxy acid

m-Methoxyphenylacetic acidMFCD00004334(3-Methoxy-phenyl)-acetic acid3-MethoxyphenylaceticAcidm-methoxyphenyl acetic acidUNII-25XLO0T6MY(m-Methoxyphenyl)acetic acid3-Methoxyphenylacetic acid, >=99%

Datenbank-Bezeichner

CAS: 1798-09-0
PubChem CID: 15719
DTXSID: DTXSID70170865
ChEMBL: CHEMBL345053
ChEBI: CHEBI:88719
UNII: 25XLO0T6MY
EC Number: 217-282-8
Nikkaji: J54.948G

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,5
Polarare Oberfläche (TPSA): 46,5 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 3
Schwere Atome: 12
Formalladung: 0
Komplexität: 156

Experimentelle und physikochemische Eigenschaften

Chemical ClassesOther Classes -> Organic Acids

SpringerMaterials PropertiesChemical shift

LogP1.5

Vapor Pressure0.000534 [mmHg]

Physical DescriptionBeige crystalline solid; [Sigma-Aldrich MSDS]

Physikochemische Eigenschaften

Schmelzpunkt: 65 · 65-69 °C (lit.)
Siedepunkt: 306 °C · 306 °C
Dichte: 1.1708 · 1.1708 (rough estimate)
Brechungsindex: 1.55 · 1.5500 (estimate)
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: Soluble in Chloroform and Ethyl Acetate.
Aggregatzustand: Flakes
pka: 4.19 · 4.19±0.10(Predicted)
Farbe: White to slightly yellow
Wasserlöslichkeit: SLIGHTLY SOLUBLE
BRN: 2614004 · 2614004
InChI: InChI=1S/C9H10O3/c1-12-8-4-2-3-7(5-8)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)
InChIKey: LEGPZHPSIPPYIO-UHFFFAOYSA-N
SMILES: C1(CC(O)=O)=CC=CC(OC)=C1
LogP: 1.5 · 1.500
CAS Datenbank: 1798 · 1798-09-0(CAS DataBase Reference)
NIST chemische Informationen: 3 · Benzeneacetic acid, 3-methoxy-(1798-09-0)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (16.4%): 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 67 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, 3-methoxy-

Hazards SummaryIntravenous LD50 (mouse) = 180 mg/kg; [RTECS] A skin and strong eye irritant; [Sigma-Aldrich MSDS] See Phenylacetic acid.

Hazard Classes and CategoriesAcute Tox. 4 (16.4%)

Sicherheitsdaten

wgk: 3
hs_code: 29189090
RTECS-Nr.: AI8940000
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Dam. 1

Chemie und Industrie

Anwendungen · 1 Eintrag

VerwendenA fluorimetric method for the estimation of 4-hydroxy-3-methoxyphenylacetic acid (homovanillic acid) has been developed and applied to normal brain tissue. The presence of homovanillic acid in the caudate nucleus of normal animals of several species has been demonstrated.