3,4-Dimethylbenzoesure

3,4-Dimethylbenzoic acid

HCID 12073CAS 619-04-5

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Grundinformationen

Standard-SMILES: Cc1ccc(C(=O)O)cc1C
InChIKey: OPVAJFQBSDUNQA-UHFFFAOYSA-N
Summenformel: C9H10O2
Durchschnittliche Molmasse: 150,17 g/mol
Monoisotopische Masse: 150,06807956

Überblick

3,4-dimethylbenzoic acid is a dimethylbenzoic acid in which the two methyl groups are located at positions 3 and 4. It is functionally related to a benzoic acid. It is a conjugate acid of a 3,4-dimethylbenzoate.

Namen und Bezeichner

Bevorzugter Name: 3,4-Dimethylbenzoic acid
IUPAC: 3,4-dimethylbenzoic acid
Lokaler Name: 3,4-Dimethylbenzoesure
Englischer Name: 3,4-Dimethylbenzoic acid
Summenformel: C9H10O2
Molmasse: 150.17

Namen und Synonyme

3,4-DIMETHYLBENZOIC ACID619-04-5Benzoic acid, 3,4-dimethyl-Z2TCZ088AVDTXSID5060693CHEBI:64818RefChem:91209DTXCID2043165210-576-73,4-DiMethyl-Benzoic AcidMFCD00002524o-Xylene-4-carboxylic Acid

Weitere Namen anzeigen

Xylylic acid3,4-dimethylbenzoate50G/200G/1KGAKOS BBS-00007820Paraxy lylic acidASYM-O-XYLYLIC ACIDRARECHEM AL BO 0330unsyM-o-Xylylic acid3,4-dimethyl-benzoicaci3,4-DIMETHYLBENZOICAICD

1-Carboxy-3,4-dimethylbenzeneOPVAJFQBSDUNQA-UHFFFAOYSA-4-09-00-01803 (Beilstein Handbook Reference)CS-W018150NCGC00338539-01SY001153AE-562/402078163,4-Dimethylbenzoicacid

Datenbank-Bezeichner

CAS: 619-04-5
PubChem CID: 12073
DTXSID: DTXSID5060693
ChEBI: CHEBI:64818
UNII: Z2TCZ088AV
EC Number: 210-576-7
Nikkaji: J83.362B

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,7
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

LogP2.95

Solubility0.129 mg/mL

Melting Point165 °C

Physical DescriptionSolid

Physikochemische Eigenschaften

Schmelzpunkt: 163 · 163-165 °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
pka: 4.44 · 4.44±0.10(Predicted)
Aggregatzustand: Crystalline Powder
Farbe: White to beige
Wasserlöslichkeit: 129.2 mg/L · 129.2mg/L(temperature not stated)
BRN: 907267 · 907267
InChI: InChI=1S/C9H10O2/c1-6-3-4-8(9(10)11)5-7(6)2/h3-5H,1-2H3,(H,10,11)
InChIKey: OPVAJFQBSDUNQA-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=C(C)C(C)=C1
CAS Datenbank: 619 · 619-04-5(CAS DataBase Reference)
NIST chemische Informationen: 3 · Benzoic acid, 3,4-dimethyl-(619-04-5)
EPA chemische Informationen: 3 · 3,4-Dimethylbenzoic acid (619-04-5)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 12.5% (1 of 8) of reports.

Warning

H302 (12.5%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 8 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (87.5%)

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
hs_code: 29163900
RTECS-Nr.: DG8734020
risk_code: 36/37/38-22
hazard_code: Xi,Xn
safety_code: 22-24/25-37/39-26
Speicherklasse: 13 - Non Combustible Solids

Chemie und Industrie

Pharmakologische Informationen

Cellular LocationsMembrane

Verwendung und Herstellung

General Manufacturing InformationBenzoic acid, 3,4-dimethyl-: ACTIVE

Anwendungen · 1 Eintrag

Verwenden3,4-Dimethylbenzoic acid (3,4-DMBA) can be used as a toxicological marker. In a study on the inhalation exposure of rats to pseudocumene (1,2,4-trimethylbenzene), 3,4-DMBA was identified as one of three dimethylbenzoic acid isomers produced by the metabolism of pseudocumene. Following hydrolysis, it was quantitatively measured in the lungs, liver, kidneys and urine, accounting for 51–62 per cent of the total DMBA isomers in urine [1]. Furthermore, it can also serve as an intermediate in organic synthesis.