1-(chloromethyl)-2-methylbenzene

• ChemBase ID: 85623
• Molecular Formular: C8H9Cl
• Molecular Mass: 140.61006
• Monoisotopic Mass: 140.03927797
• SMILES: ClCc1ccccc1C
• Canonical SMILES: ClCc1ccccc1C
• InChI: InChI=1S/C8H9Cl/c1-7-4-2-3-5-8(7)6-9/h2-5H,6H2,1H3
• InChIKey: VQRBXYBBGHOGFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(chloromethyl)-2-methylbenzene
• IUPAC Traditional name: 1-(chloromethyl)-2-methylbenzene
• Synonyms: 2-Methylbenzyl chloride; 1-(chloromethyl)-2-methylbenzene; 1-(Chloromethyl)-2-methylbenzene; alpha-Chloro-o-xylene; o-Xylyl chloride; 2-Methylbenzyl chloride 98+%; α-Chloro-o-xylene; 2-Methylbenzyl chloride; α-氯邻二甲苯; 2-甲基氯化苄; 2-甲基苄氯

Database IDs

• CAS Number: 552-45-4
• EC Number: 209-013-8
• MDL Number: MFCD00000899
• Beilstein Number: 386016
• Merck Index: 1410091
• PubChem SID: 162072739; 24892956
• PubChem CID: 11093

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: 15.747221 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 2°C; 2°C
• Boiling Point: 197-199 °C(lit.); 197-199°C; 197-199°C
• Flash Point: 163.4 °F; 73 °C; 73.9°C; 73°C(163°F)
• Density: 1.063; 1.063 g/mL at 25 °C(lit.); 1.081
• Refractive Index: 1.541; 1.5410; n20/D 1.541(lit.); n20/D 1.542

Safety Information

• Storage Warning: Corrosive/Harmful/Lachrymatory/Moisture Sensitive/Store under Argon/Keep Cold
• European Hazard Symbols: Corrosive (C); X
• UN Number: 3265; UN3265
• German water hazard class: 2
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 22-34; 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: 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 2
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95.0% (GC); 97%; 98%; 98+%; 99%
• Grade: purum
• Linear Formula: CH3C6H4CH2Cl

DETAILS

Sigma Aldrich - C73303

Packaging
25 g in glass bottle