2,4-Dimethylbenzoic acid

HCID 11897CAS 611-01-8

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Grundinformationen

Standard-SMILES: Cc1ccc(C(=O)O)c(C)c1
InChIKey: BKYWPNROPGQIFZ-UHFFFAOYSA-N
Summenformel: C9H10O2
Durchschnittliche Molmasse: 150,17 g/mol
Monoisotopische Masse: 150,06807956

Überblick

2,4-dimethylbenzoic acid is a dimethylbenzoic acid in which the two methyl groups are located at positions 2 and 4. It has a role as a metabolite. It is functionally related to a benzoic acid. It is a conjugate acid of a 2,4-dimethylbenzoate.

Namen und Bezeichner

Bevorzugter Name: 2,4-Dimethylbenzoic acid
IUPAC: 2,4-dimethylbenzoic acid
Englischer Name: 2,4-Dimethylbenzoic acid
Summenformel: C9H10O2
Molmasse: 150.1745

Namen und Synonyme

2,4-DIMETHYLBENZOIC ACID611-01-8Benzoic acid, 2,4-dimethyl-4-Carboxy-1,3-dimethylbenzene1QJD7P2UWBNSC-407532DTXSID2060595CHEBI:64811RefChem:82527DTXCID0042959210-246-2MFCD00002480

Weitere Namen anzeigen

2,4-DiMethyl-Benzoic Acid2,4-Dimethyl benzoic acidm-Xylene-4-carboxylic Acid2,4-DimethylbenzoicacidNSC407532asym.-m-Xylylic acid2,4 dimethylbenzoic acid2.4-Dimethylbenzoic acid

Datenbank-Bezeichner

CAS: 611-01-8
PubChem CID: 11897
DTXSID: DTXSID2060595
ChEBI: CHEBI:64811
UNII: 1QJD7P2UWB
EC Number: 210-246-2
Nikkaji: J13.865G

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

Chemical ClassesOther Classes -> Benzoic Acid Derivatives

SpringerMaterials PropertiesBoiling point

LogP3.01

Physical DescriptionWhite odorless crystalline powder; [Alfa Aesar MSDS]

Physikochemische Eigenschaften

Schmelzpunkt: 90 °C · 90 °C
Siedepunkt: 268 °C · 268 °C
Dichte: 1.116 · 1.116±0.06 g/cm3(Predicted)
pka: 4.18 · 4.18±0.25(Predicted)

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 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazards SummaryPseudocumene metabolite. [ChemIDplus] A skin and strong eye irritant; [Alfa Aesar MSDS] See Benzoic acid. See 4-tert-Butylbenzoic acid.

Hazard Classes and CategoriesSkin Irrit. 2 (100%)