2,3-Dimethylbenzoesure
2,3-Dimethylbenzoic acid
Grundinformationen
- CAS
603-79-2- 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
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2,8
- Polarare Oberfläche (TPSA)
- 37,3 Ų
- 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
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 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
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.
Vor- und nachgelagerte Produkte
Vorgelagerte Rohstoffe
Nachgelagerte Produkte
Ergänzende Hinweise
ChEBI: A dimethylbenzoic acid in which the two methyl groups are located at positions 2 and 3.
Zugehörige Reaktionen
87
Notizen zur Verbindung
Wird geladen…