1-(chloromethyl)-2,3,4,5,6-pentamethylbenzene

• ChemBase ID: 74135
• Molecular Formular: C12H17Cl
• Molecular Mass: 196.71638
• Monoisotopic Mass: 196.10187822
• SMILES: ClCc1c(c(c(c(c1C)C)C)C)C
• Canonical SMILES: ClCc1c(C)c(C)c(c(c1C)C)C
• InChI: InChI=1S/C12H17Cl/c1-7-8(2)10(4)12(6-13)11(5)9(7)3/h6H2,1-5H3
• InChIKey: CXUAEBDTJFKMBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(chloromethyl)-2,3,4,5,6-pentamethylbenzene
• IUPAC Traditional name: 1-(chloromethyl)-2,3,4,5,6-pentamethylbenzene
• Synonyms: 1-(Chloromethyl)-2,3,4,5,6-pentamethylbenzene; alpha-Chloro-2,3,4,5,6-pentamethyltoluene; 2,3,4,5,6-Pentamethylbenzyl chloride 98%; (Chloromethyl)pentamethylbenzene; 2,3,4,5,6-Pentamethylbenzyl chloride; 2,3,4,5,6-五甲基苄氯

Database IDs

• CAS Number: 484-65-1
• EC Number: 207-608-7
• MDL Number: MFCD00000900
• Beilstein Number: 1943690
• PubChem SID: 162039054
• PubChem CID: 68087

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.127595
• LogD (pH = 7.4): 5.127595
• Log P: 5.127595
• Molar Refractivity: 61.1309 cm^3
• Polarizability: 22.809298 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 81-84°C; 81-84°C
• Boiling Point: 140-142°C/0.8mm; 140-142°C/0.8mm

Safety Information

• Storage Warning: Corrosive/Lachrymatory
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3261
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 98+%

REFERENCES

• Hindered benzyl esters have been used as a means of carboxyl protection, more sensitive to acid than the corresponding benzyl esters: Austral. J. Chem., 19, 1067, 1511, 2373 (1966); 20, 2243 (1967).