1-(chloromethyl)-4-methylbenzene

• ChemBase ID: 78353
• Molecular Formular: C8H9Cl
• Molecular Mass: 140.61006
• Monoisotopic Mass: 140.03927797
• SMILES: ClCc1ccc(cc1)C
• Canonical SMILES: ClCc1ccc(cc1)C
• InChI: InChI=1S/C8H9Cl/c1-7-2-4-8(6-9)5-3-7/h2-5H,6H2,1H3
• InChIKey: DMHZDOTYAVHSEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(chloromethyl)-4-methylbenzene
• IUPAC Traditional name: P-(chloromethyl)toluene
• Synonyms: 4-Methylbenzyl chloride; α-Chloro-p-xylene; 4-Methylbenzyl chloride; 1-(chloromethyl)-4-methylbenzene; alpha-Chloro-p-xylene; p-Xylyl chloride; 1-(Chloromethyl)-4-methylbenzene; 4-Methylbenzyl chloride 99%; 4-甲基苄氯; α-氯对二甲苯; 对二甲苯氯; 4-甲基氯化苄

Database IDs

• CAS Number: 104-82-5
• EC Number: 203-241-1
• MDL Number: MFCD00000919
• Beilstein Number: 507387
• Merck Index: 1410091
• PubChem SID: 162043122; 24892958
• PubChem CID: 7722

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.0739093
• LogD (pH = 7.4): 3.0739093
• Log P: 3.0739093
• Molar Refractivity: 40.9661 cm^3
• Polarizability: 15.746953 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 4 °C(lit.); 4-6°C; 4-6°C
• Boiling Point: 199-201°C; 199-201°C; 200 °C(lit.)
• Flash Point: 167 °F; 75 °C; 75°C; 75°C(167°F)
• Density: 1.06; 1.062 g/mL at 25 °C(lit.); 1.064
• Refractive Index: 1.5330; n20/D 1.533(lit.)

Safety Information

• Storage Warning: Corrosive/Harmful/Lachrymatory/Moisture Sensitive/Store under Argon/Keep Cold
• RTECS: ZE4030000
• European Hazard Symbols: Corrosive (C); X
• UN Number: 3265; UN3265
• German water hazard class: 1
• Hazard Class: 8
• Packing Group: 3; II
• Risk Statements: 22-34
• Safety Statements: 26-27-36/37/39-45; 26-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H314; H314-H318-H302-H227
• GHS Precautionary statements: P280-P305 + P351 + P338-P310; P280-P305+P351+P338-P309-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3265 8/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 98%
• Linear Formula: CH3C6H4CH2Cl

DETAILS

Sigma Aldrich - C73400

Packaging
5, 100, 500 g in glass bottle

REFERENCES

• A general method for ɑ-elimination from alkyl halides with the hindered base obtained by lithiation of 2,2,6,6-Tetramethylpiperidine, A18712, to give carbenes, is illustrated by the formation of p-tolylcarbene and trapping by cyclopropane formation. For list of examples, see: Org. Synth. Coll., 6, 571 (1988):