2,6-Dimethylbenzoesure

2,6-Dimethylbenzoic acid

HCID 12439CAS 632-46-2

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Grundinformationen

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

Überblick

2,6-dimethylbenzoic acid is a dimethylbenzoic acid in which the two methyl groups are located at positions 2 and 6. It is functionally related to a benzoic acid. It is a conjugate acid of a 2,6-dimethylbenzoate.

Namen und Bezeichner

Bevorzugter Name: 2,6-Dimethylbenzoic acid
IUPAC: 2,6-dimethylbenzoic acid
Lokaler Name: 2,6-Dimethylbenzoesure
Englischer Name: 2,6-Dimethylbenzoic acid
Summenformel: C9H10O2
Molmasse: 150.17

Namen und Synonyme

2,6-DIMETHYLBENZOIC ACID632-46-2Benzoic acid, 2,6-dimethyl-2,6-Dimethylbenzoicacid2,6-DiMethyl-Benzoic AcidMFCD00002483Thiophanate Ethyl-d102,6-Dimethylbenzoic Acid-d62,6-dimethylbenzene carboxylic acid58310-17-1m-Xylene-2-carboxylic Acid2,6-dimethyl benzoic acid

Weitere Namen anzeigen

2,6-DiMethybenzoic acidVIC-M-XYLYLIC ACIDRARECHEM AL BO 0401TIMTEC-BB SBB0078812,6-dimethyl-benzoicaci2,6－dimetnylbenzoic acid2,6-DimethylbenzoicAcid>Benzoic acid, 2,6-dimethyl-

22KHJ5PY4KSCHEMBL355272SCHEMBL5021872-Carboxy-1,3-dimethylbenzeneSCHEMBL4278064SCHEMBL4730604CHEBI:64827DTXSID10212551

Datenbank-Bezeichner

CAS: 632-46-2
PubChem CID: 12439
DTXSID: DTXSID10212551
ChEBI: CHEBI:64827
UNII: 22KHJ5PY4K
EC Number: 211-177-0
Nikkaji: J83.361D

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: 144

Experimentelle und physikochemische Eigenschaften

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

LogP2.21

Physikochemische Eigenschaften

Schmelzpunkt: 114 · 114-116 °C (lit.)
Siedepunkt: 160 °C · 160 °C / 17mmHg
Dichte: 1.0937 · 1.0937 (estimate)
Brechungsindex: 1.5236 · 1.5236 (estimate)
storage temp.: Sealed in dry,Room Temperature
Aggregatzustand: Crystalline Powder
pka: 3.362 · pKa: 3.362(25°C)
Farbe: White to pale cream
BRN: 1863791 · 1863791
InChI: InChI=1S/C9H10O2/c1-6-4-3-5-7(2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11)
InChIKey: HCBHQDKBSKYGCK-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=C(C)C=CC=C1C
LogP: 2.21 · 2.210
CAS Datenbank: 632 · 632-46-2(CAS DataBase Reference)
NIST chemische Informationen: 2 · Benzoic acid, 2,6-dimethyl-(632-46-2)

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 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory InformationBenzoic acid, 2,6-dimethyl-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
hs_code: 29163900
RTECS-Nr.: DG8734010
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36-24/25
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Anwendungen

Verwenden2,6-Dimethylbenzoic acid is a benzoic acid derivative used in the preparation of antiinflammatory and antirheumatic agents. And it is also a potential geothermal tracer.