1-(chloromethyl)-2,4-dimethylbenzene

• ChemBase ID: 8451
• Molecular Formular: C9H11Cl
• Molecular Mass: 154.63664
• Monoisotopic Mass: 154.05492803
• SMILES: c1c(cc(c(c1)CCl)C)C
• Canonical SMILES: ClCc1ccc(cc1C)C
• InChI: InChI=1S/C9H11Cl/c1-7-3-4-9(6-10)8(2)5-7/h3-5H,6H2,1-2H3
• InChIKey: BETNPSBTDMBHCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(chloromethyl)-2,4-dimethylbenzene
• IUPAC Traditional name: 1-(chloromethyl)-2,4-dimethylbenzene
• Synonyms: 2,4-Dimethylbenzyl chloride; 2,4-Dimethylbenzyl chloride; 2,4-二甲基苯甲基氯

Database IDs

• CAS Number: 824-55-5
• EC Number: 212-531-7
• MDL Number: MFCD00015556
• Beilstein Number: 742366
• PubChem SID: 160971758
• PubChem CID: 69989

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.5873306
• LogD (pH = 7.4): 3.5873306
• Log P: 3.5873306
• Molar Refractivity: 46.0073 cm^3
• Polarizability: 17.5128 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 103°C/15mm; 103°C/15mm
• Flash Point: 96°C(204°F)
• Density: 1.05; 1.060
• Refractive Index: 1.5386

Safety Information

• Storage Warning: IRRITANT, LACHRYMATOR
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3265
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false; 是
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P280-P305+P351+P338-P309-P310

Product Information

• Purity: 96%; 98%

REFERENCES

• Reagent for protection of phenols as their 2,4-dimethylbenzyl ethers, e.g. by reaction with the phenol in the presence of K₂CO₃ and a trace of KI. The group is relatively stable to atmospheric pressure hydrogenolysis, but is readily cleaved at higher pressure: Synthesis, 987 (1982).