2,5-Dimethylbenzoic acid

HCID 11892CAS 610-72-0

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Grundinformationen

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

Überblick

2,5-dimethylbenzoic acid is a dimethylbenzoic acid in which the two methyl groups are located at positions 2 and 5. It is functionally related to a benzoic acid. It is a conjugate acid of a 2,5-dimethylbenzoate.

Namen und Bezeichner

Bevorzugter Name: 2,5-Dimethylbenzoic acid
IUPAC: 2,5-dimethylbenzoic acid
Lokaler Name: 2,5-Dimethylbenzoesure
Englischer Name: 2,5-Dimethylbenzoic acid
Summenformel: C9H10O2
Molmasse: 150.17

Namen und Synonyme

2,5-DIMETHYLBENZOIC ACID610-72-0Benzoic acid, 2,5-dimethyl-Isoxylic acid2,5-DiMethyl-Benzoic Acid2-Carboxy-1,4-dimethylbenzeneRKE5PMK0H62,5-dimethylbenzenecarboxylic acidEINECS 210-235-2DTXSID2060591CHEBI:64825RefChem:444569

Weitere Namen anzeigen

P-XYLYLIC ACIDTIMTEC-BB SBB008434RARECHEM AL BO 00342,5-dimethylbenzoateOTAVA-BB BB7019091163LABOTEST-BB LT011482772,5-dimethyl-benzoicaci

DTXCID7042938210-235-22,5-Dimethyl benzoic acidMFCD000024822,5-Dimethylbenzoicacidp-Xylene-2-carboxylic AcidUNII-RKE5PMK0H62-Carboxy-1,4-dimethylbenzene; Isoxylic Acid; 2,5-Dimethyl-benzoic Acid;

Datenbank-Bezeichner

CAS: 610-72-0
PubChem CID: 11892
DTXSID: DTXSID2060591
ChEBI: CHEBI:64825
UNII: RKE5PMK0H6
EC Number: 210-235-2
Nikkaji: J99.992J

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,2
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: 132 · 132-134 °C (lit.)
Siedepunkt: 268 °C · 268 °C (lit.)
Dichte: 1 · 1,069 g/cm3
Brechungsindex: 1.5188 · 1.5188 (estimate)
Flammpunkt: 268 °C · 268°C subl.
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: Solubility - Very faint turbidity with Methanol.
pka: 3.99 · pKa: 3.990(25°C)
Aggregatzustand: Crystalline Powder
Farbe: White to off-white
Wasserlöslichkeit: 0.18 g/L · 0.18g/L(25 ºC)
BRN: 971588 · 971588
InChI: 1S/C9H10O2/c1-6-3-4-7(2)8(5-6)9(10)11/h3-5H,1-2H3,(H,10,11)
InChIKey: XZRHNAFEYMSXRG-UHFFFAOYSA-N
SMILES: Cc1ccc(C)c(c1)C(O)=O
CAS Datenbank: 610 · 610-72-0(CAS DataBase Reference)
NIST chemische Informationen: 2 · Benzoic acid, 2,5-dimethyl-(610-72-0)
EPA chemische Informationen: 2 · Benzoic acid, 2,5-dimethyl- (610-72-0)

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
tsca: TSCA listed
hs_code: 29163990
risk_code: 36/37/38-22
hazard_code: Xi
safety_code: 26-36-37/39
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing InformationBenzoic acid, 2,5-dimethyl-: INACTIVE

Anwendungen

Verwenden2,5-Dimethylbenzoic acid was used in the synthesis of new derivatives of [24]paracyclophane. It was used as starting reagent in the synthesis of methyl 2,5-dimethylbenzoate.