1-(chloromethyl)-3-methylbenzene

• ChemBase ID: 82865
• Molecular Formular: C8H9Cl
• Molecular Mass: 140.61006
• Monoisotopic Mass: 140.03927797
• SMILES: ClCc1cc(ccc1)C
• Canonical SMILES: ClCc1cccc(c1)C
• InChI: InChI=1S/C8H9Cl/c1-7-3-2-4-8(5-7)6-9/h2-5H,6H2,1H3
• InChIKey: LZBOHNCMCCSTJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(chloromethyl)-3-methylbenzene
• IUPAC Traditional name: 1-(chloromethyl)-3-methylbenzene
• Synonyms: α-Chloro-m-xylene; 3-Methylbenzyl chloride; 1-(chloromethyl)-3-methylbenzene; 3-Methylbenzyl chloride 98%; 3-Methylbenzyl chloride; alpha-Chloro-m-xylene; m-Xylyl chloride; 3-Methylbenzyl chloride 94%; α-氯间二甲苯; 3-甲基氯化苄; 3-甲基苄基氯

Database IDs

• CAS Number: 620-19-9
• EC Number: 210-628-9
• MDL Number: MFCD00000909
• Beilstein Number: 2040357
• Merck Index: 1410091
• PubChem SID: 24892957; 162069984
• PubChem CID: 12102

CALCULATED PROPERTIES

• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• 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: 15.746989 Å^3
• Polar Surface Area: 0.0 Å^2

PROPERTIES

Physical Property

• Boiling Point: 195-196 °C(lit.); 195-196°C; 195-196°C; 83-85°C
• Flash Point: 168.8 °F; 75°C; 75°C(167°F); 76 °C
• Density: 1.064; 1.064 g/mL at 25 °C(lit.); 1.066
• Refractive Index: 1.535; 1.5350; n20/D 1.535(lit.)

Safety Information

• Storage Warning: Corrosive/Irritant/Lachrymatory/Moisture Sensitive/Store under Argon/Keep Cold; Harmful/Corrosive
• European Hazard Symbols: Corrosive (C)
• UN Number: 3265; UN3265
• German water hazard class: 2
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 34; 34-36/37
• Safety Statements: 23-26-27-36/37/39-45; 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H314-H318-H227; H314-H335
• GHS Precautionary statements: P261-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: 98%
• Linear Formula: CH3C6H4CH2Cl

DETAILS

Sigma Aldrich - C73354

Packaging
25, 100 g in glass bottle