2,4,6-Trimethylbenzoylchlorid

2,4,6-Trimethylbenzoyl chloride

HCID 97038CAS 938-18-1

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Grundinformationen

Standard-SMILES: Cc1cc(C)c(C(=O)Cl)c(C)c1
InChIKey: UKRQMDIFLKHCRO-UHFFFAOYSA-N
Summenformel: C10H11ClO
Durchschnittliche Molmasse: 182,64 g/mol
Monoisotopische Masse: 182,04984265

Namen und Bezeichner

Bevorzugter Name: 2,4,6-Trimethylbenzoyl chloride
IUPAC: 2,4,6-trimethylbenzoyl chloride
Lokaler Name: 2,4,6-Trimethylbenzoylchlorid
Englischer Name: 2,4,6-Trimethylbenzoyl chloride
Summenformel: C10H11ClO
Molmasse: 182.65

Namen und Synonyme

2,4,6-Trimethylbenzoyl chloride938-18-1Mesitoyl chlorideBenzoyl chloride, 2,4,6-trimethyl-9GTX8DB3BPNSC-97606DTXSID20239653RefChem:82146DTXCID70162144213-339-62,4,6-trimethylbenzoylchlorideMFCD00013650

Weitere Namen anzeigen

2,4,6-TrimethylbenzoylMesitylcarbonylchlorideTMBCchloride Benzoyl4 mino-1-Boc-piperidinechloride MesitylcarbonylTriMethylbenzoyl chloridchlorideMesitylene-2-carbonyl

2,4,6-Trimethylbenzoyl cloride2,4,6-trimethyl-benzoyl chlorideEINECS 213-339-6NSC 97606UNII-9GTX8DB3BPEC 213-339-62-Mesitylenecarbonyl ChlorideSCHEMBL246394

Datenbank-Bezeichner

CAS: 938-18-1
PubChem CID: 97038
DTXSID: DTXSID20239653
UNII: 9GTX8DB3BP
EC Number: 213-339-6
Nikkaji: J298.532B

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,5
Polarare Oberfläche (TPSA): 17,1 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 1
Schwere Atome: 12
Formalladung: 0
Komplexität: 167

Experimentelle und physikochemische Eigenschaften

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

Physikochemische Eigenschaften

Siedepunkt: 143 · 143-146 °C (60 mmHg)
Dichte: 1.095 g/mL · 1.095 g/mL at 25 °C
Dampfdruck: 1.52 Pa · 1.52Pa at 25℃
Brechungsindex: 1.528 · 1.528-1.53
Flammpunkt: 143 · 143-146°C/60mm
storage temp.: 2 · 2-8°C
Aggregatzustand: Liquid
Farbe: Clear light yellow
Wasserlöslichkeit: Reacts slowly with water.
BRN: 776108 · 776108
InChI: InChI=1S/C10H11ClO/c1-6-4-7(2)9(10(11)12)8(3)5-6/h4-5H,1-3H3
InChIKey: UKRQMDIFLKHCRO-UHFFFAOYSA-N
SMILES: C(Cl)(=O)C1=C(C)C=C(C)C=C1C
LogP: 2.42 · 2.42-3.65 at 25℃
CAS Datenbank: 938 · 938-18-1(CAS DataBase Reference)
NIST chemische Informationen: 2 · 2,4,6-Trimethylbenzoyl chloride(938-18-1)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H312 (11.2%): Harmful in contact with skin [Warning Acute toxicity, dermal]

P260, P264, P264+P265, P273, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P362+P364, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 178 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory InformationStatus: Active Update: 26-01-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/5344

Hazard Classes and CategoriesSkin Corr. 1B (100%)

Sicherheitsdaten

wgk: 3
ridadr: 1760
hs_code: 29163990
risk_code: 34
hazard_code: C
safety_code: 45-36/37/39-26
hazard_class: 8
packing_group: II
Speicherklasse: 8A - Combustible corrosive hazardous materials
Hazard Classifications: Skin Corr. 1B

Chemie und Industrie

Anwendungen · 2 Einträge

Beschreibung2,4,6-Trimethylbenzoyl chloride is an important organic reagent that can be used for the electrochemical reduction reaction to prepare 2,4,6-trimethylbenzaldehyde and tetramer (i.e. 1,2-bis(2,4,6-trimethylphenyl)ethylene-1,2-diol bis(2,4,6-trimethylbenzoate))[1].

Verwenden2,4,6-Trimethylbenzoyl chloride is used, in the presence of pyridine, to protect OH groups as mesitoate esters.