3,5-Dimethyl-p-anissure

3,5-Dimethyl-p-anisic acid

HCID 88944

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Grundinformationen

CAS: 21553-46-8
Standard-SMILES: COc1c(C)cc(C(=O)O)cc1C
InChIKey: WXVQURJGDUNJCS-UHFFFAOYSA-N
Summenformel: C10H12O3
Durchschnittliche Molmasse: 180,2 g/mol
Monoisotopische Masse: 180,07864424

Überblick

3,5-Dimethyl-4-methoxybenzoic acid is a methoxybenzoic acid.

Namen und Bezeichner

Bevorzugter Name: 3,5-Dimethyl-p-anisic acid
IUPAC: 4-methoxy-3,5-dimethylbenzoic acid
Lokaler Name: 3,5-Dimethyl-p-anissure
Englischer Name: 3,5-Dimethyl-4-methoxybenzoic acid
Summenformel: C10H12O3
Molmasse: 180.2

Namen und Synonyme

21553-46-84-methoxy-3,5-dimethylbenzoic acid3,5-Dimethyl-p-anisic acidDTXSID70175890EINECS 244-441-9RefChem:487011DTXCID1098381244-441-93,5-Dimethyl-4-methoxybenzoic acidMFCD000203093,5-dimethyl-4-methoxy-benzoic acid3,5-Dimethyl-4-methoxybenzoic acid, 97%

Weitere Namen anzeigen

TB0233,5-DIMETHYL-4-ANISIC ICD3,5-DIMETHYL-4-ANISIC ACID3,5-Dimethyl-4-Methoxybenzoic3,5-DIMETHYL-P-ANISIC ACID 98%4-methoxy-3,5-dimethylbenzoate3,5-Dimethyl-p-anisic acid,98%,5-diMethyl-4-Methoxybenzoic acid

EN300-1256453,5-Dimethyl anisic acidZ361435118Benzoic acid, 4-methoxy-3,5-dimethyl-4-methoxy-3,5-dimethyl-benzoic acid3,5-Dimethyl-4-methoxybenzoicacidAM20050215SCHEMBL312132

Datenbank-Bezeichner

CAS: 21553-46-8
PubChem CID: 88944
DTXSID: DTXSID70175890
ChEBI: CHEBI:228339
EC Number: 244-441-9
Nikkaji: J226.226F

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,1
Polarare Oberfläche (TPSA): 46,5 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 2
Schwere Atome: 13
Formalladung: 0
Komplexität: 179

Physikochemische Eigenschaften

Schmelzpunkt: 191 · 191-195 °C (lit.)
Siedepunkt: 253.02 °C · 253.02°C (rough estimate)
Dichte: 1.1185 · 1.1185 (rough estimate)
Brechungsindex: 1.5392 · 1.5392 (estimate)
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: soluble in Methanol
pka: 4.61 · 4.61±0.10(Predicted)
Aggregatzustand: Crystalline Solid
Farbe: White to brown
InChI: 1S/C10H12O3/c1-6-4-8(10(11)12)5-7(2)9(6)13-3/h4-5H,1-3H3,(H,11,12)
InChIKey: WXVQURJGDUNJCS-UHFFFAOYSA-N
SMILES: COc1c(C)cc(cc1C)C(O)=O
CAS Datenbank: 21553 · 21553-46-8(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H301 (95.1%): Toxic if swallowed [Danger Acute toxicity, oral]

P264, P264+P265, P270, P280, P301+P316, P305+P351+P338, P321, P330, P337+P317, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 3 (95.1%)

Sicherheitsdaten

wgk: 3
ridadr: UN 2811 6.1/PG 3
hs_code: 29189900
risk_code: 22-36
hazard_code: Xn
safety_code: 26-36
hazard_class: 6.1
Speicherklasse: 6.1D - Non-combustible acute toxic Cat.3toxic hazardous materials or hazardous materials causing chronic effects
Hazard Classifications: Acute Tox. 3 OralEye Irrit. 2