2,4,6-Trimethylbenzeneacetyl chloride

HCID 11030754CAS 52629-46-6

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Grundinformationen

Standard-SMILES: Cc1cc(C)c(CC(=O)Cl)c(C)c1
InChIKey: NXCYVLQDRHQRHC-UHFFFAOYSA-N
Summenformel: C11H13ClO
Durchschnittliche Molmasse: 196,67 g/mol
Monoisotopische Masse: 196,06549272

Namen und Bezeichner

Bevorzugter Name: 2,4,6-Trimethylbenzeneacetyl chloride
IUPAC: 2-(2,4,6-trimethylphenyl)acetyl chloride
Englischer Name: 2-Mesitylacetyl chloride
Summenformel: C11H13ClO
Molmasse: 196.67

Namen und Synonyme

52629-46-62,4,6-Trimethylphenylacetic chloride2,4,6-TRIMETHYLBENZENEACETYL CHLORIDEDTXSID201285261(2,4,6-trimethyl-phenyl)-acetyl chlorideRefChem:442957DTXCID301715948462-070-2610-879-82-Mesitylacetyl chloride2-(2,4,6-trimethylphenyl)acetyl ChlorideMFCD16879087

Weitere Namen anzeigen

2-MESITYLACETIC ACIDMESITYLACETIC ACIDRARECHEM AL BO 0305MESITYLENEACETIC ACIDMESITY ACETI ACID/2,4,6-TMPAC2,4,6-TMPAC(Mesity aceti Acid)

2-Mesitylacetylchloridemesityleneacetyl chlorideMESITYLACETYL CHLORIDEmesitylene acetyl chlorideSCHEMBL371652,4,6-TMPACVITAS-BB TBB000369(2,4,6-Trimethylphenyl)acetyl chloride

Datenbank-Bezeichner

CAS: 52629-46-6
PubChem CID: 11030754
DTXSID: DTXSID201285261
EC Number: 462-070-2、610-879-8
Nikkaji: J1.708.081D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,5
Polarare Oberfläche (TPSA): 17,1 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 2
Schwere Atome: 13
Formalladung: 0
Komplexität: 179

Physikochemische Eigenschaften

Schmelzpunkt: 167 · 167-171 °C(lit.)
Siedepunkt: 130 °C · 130 °C(Press: 10 Torr)
Dichte: 1.095 · 1.095
InChI: InChI=1S/C11H13ClO/c1-7-4-8(2)10(6-11(12)13)9(3)5-7/h4-5H,6H2,1-3H3
InChIKey: NXCYVLQDRHQRHC-UHFFFAOYSA-N
SMILES: C1(CC(Cl)=O)=C(C)C=C(C)C=C1C

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 6 Einträge

Danger

H226 (84.6%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P234, P240, P241, P242, P243, P260, P261, P264, P272, P273, P280, P301+P330+P331, P302+P352, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P321, P333+P317, P362+P364, P363, P370+P378, P390, P403+P235, P405, P406, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 13 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]