3-(chloromethyl)-1,2,4,5-tetramethylbenzene

• ChemBase ID: 301853
• Molecular Formular: C11H15Cl
• Molecular Mass: 182.6898
• Monoisotopic Mass: 182.08622816
• SMILES: Cc1cc(c(c(c1C)CCl)C)C
• Canonical SMILES: ClCc1c(C)c(C)cc(c1C)C
• InChI: InChI=1S/C11H15Cl/c1-7-5-8(2)10(4)11(6-12)9(7)3/h5H,6H2,1-4H3
• InChIKey: UGAPPXGBBWAIGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(chloromethyl)-1,2,4,5-tetramethylbenzene
• IUPAC Traditional name: 3-(chloromethyl)-1,2,4,5-tetramethylbenzene
• Synonyms: 2,3,5,6-Tetramethylbenzyl chloride; Benzene, 3-(chloromethyl)-1,2,4,5-tetramethyl-; 2,3,5,6-四甲基苄基氯

Database IDs

• CAS Number: 7435-83-8
• EC Number: 231-087-5
• MDL Number: MFCD00013679
• Beilstein Number: 1863560

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.6141734
• LogD (pH = 7.4): 4.6141734
• Log P: 4.6141734
• Molar Refractivity: 56.0897 cm^3
• Polarizability: 21.043678 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68-71°C

Safety Information

• RTECS: CZ0825000
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3261
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34-37
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS07
• GHS Hazard statements: H314-H318-H335
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 98%; 98+%

REFERENCES

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