2,3-Dimethylbenzoesure

2,3-Dimethylbenzoic acid

HCID 11782CAS 603-79-2

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Grundinformationen

Standard-SMILES: Cc1cccc(C(=O)O)c1C
InChIKey: RIZUCYSQUWMQLX-UHFFFAOYSA-N
Summenformel: C9H10O2
Durchschnittliche Molmasse: 150,17 g/mol
Monoisotopische Masse: 150,06807956

Überblick

2,3-dimethylbenzoic acid is a dimethylbenzoic acid in which the two methyl groups are located at positions 2 and 3. It is functionally related to a benzoic acid. It is a conjugate acid of a 2,3-dimethylbenzoate.

Namen und Bezeichner

Bevorzugter Name: 2,3-Dimethylbenzoic acid
IUPAC: 2,3-dimethylbenzoic acid
Lokaler Name: 2,3-Dimethylbenzoesure
Englischer Name: 2,3-Dimethylbenzoic acid
Summenformel: C9H10O2
Molmasse: 150.17

Namen und Synonyme

2,3-DIMETHYLBENZOIC ACID603-79-2Hemellitic acidBenzoic acid, 2,3-dimethyl-7IRP8CA267NSC-407533CHEBI:64823DTXSID50209061RefChem:81851DTXCID70131552210-058-0MFCD00002479

Weitere Namen anzeigen

hemelliticacidRARECHEM AL BO 0357vic.-o-xylylic acid2,3-dimethylbenzoate2,3-dimethyl-benzoicaciO-XYLENE-3-CARBOXYLIC ACIDBenzoicacid, 2,3-dimethyl-2,3-DimethylbenzoicAcid>

2,3-DiMethyl-Benzoic AcidDexmedetomidine Impurity 162,3-dimethylbenzenecarboxylic acid2,3-DimethylbenzoicacidEINECS 210-058-0Medetomidine Impurity 122,3-dimethyl benzoic acidNSC 407533

Datenbank-Bezeichner

CAS: 603-79-2
PubChem CID: 11782
DTXSID: DTXSID50209061
ChEBI: CHEBI:64823
UNII: 7IRP8CA267
EC Number: 210-058-0
Nikkaji: J6.812H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,8
Polarare Oberfläche (TPSA): 37,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 1
Schwere Atome: 11
Formalladung: 0
Komplexität: 154

Experimentelle und physikochemische Eigenschaften

SpringerMaterials PropertiesBoiling point

Physikochemische Eigenschaften

Schmelzpunkt: 144 · 144-146 °C (lit.)
Siedepunkt: 271.51 °C · 271.51°C (estimate)
Dichte: 1.0937 · 1.0937 (estimate)
Brechungsindex: 1.5188 · 1.5188 (estimate)
storage temp.: Sealed in dry,Room Temperature
Aggregatzustand: powder to crystal
pka: 3.771 · pKa: 3.771(25°C)
Farbe: White to Almost white
BRN: 971590 · 971590
InChI: InChI=1S/C9H10O2/c1-6-4-3-5-8(7(6)2)9(10)11/h3-5H,1-2H3,(H,10,11)
InChIKey: RIZUCYSQUWMQLX-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=CC(C)=C1C
CAS Datenbank: 603 · 603-79-2(CAS DataBase Reference)
NIST chemische Informationen: 2 · Benzoic acid, 2,3-dimethyl-(603-79-2)

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 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
hs_code: 29163990
RTECS-Nr.: DG8734000
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36-36/37/39-22
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden2,3-Dimethylbenzoic Acid is used as a reagent in the synthesis of pyridyl benzamides as inhibitors for the kinetoplastid Trypanosoma brucei. 2,3-Dimethylbenzoic Acid is also used as a reagent in the synthesis of 2,3-Dihydro-1H-isoindole-4-carboxylic Acid (D450070) which is a reagent used in the synthesis of aminoalkylbenzoic acid derivatives for the treatment of faintness attacks, hypokinesia, cranial disorders, neurodegenerative disorders, depression, anxiety, neuropathic pain, neuropathological disorders and sleep disorders.