2,4-bis(chloromethyl)-1,3,5-trimethylbenzene

• ChemBase ID: 58379
• Molecular Formular: C11H14Cl2
• Molecular Mass: 217.13486
• Monoisotopic Mass: 216.04725581
• SMILES: c1c(c(c(c(c1C)CCl)C)CCl)C
• Canonical SMILES: ClCc1c(C)cc(c(c1C)CCl)C
• InChI: InChI=1S/C11H14Cl2/c1-7-4-8(2)11(6-13)9(3)10(7)5-12/h4H,5-6H2,1-3H3
• InChIKey: JMNDJDCLOQRCJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-bis(chloromethyl)-1,3,5-trimethylbenzene
• IUPAC Traditional name: 2,4-bis(chloromethyl)-1,3,5-trimethylbenzene
• Synonyms: 2,4-Bis(chloromethyl)-1,3,5-trimethylbenzene; 2,4-Bis(chloromethyl)-1,3,5-trimethylbenzene; 2,4-di(chloromethyl)-1,3,5-trimethylbenzene; 2,4-Bis(chloromethyl)mesitylene; 2,4-Bis(chloromethyl)-1,3,5-trimethylbenzene 98+%; 2,4-Bis(chloromethyl)-1,3,5-trimethylbenzene; alpha(2),alpha(4)-Dichloro-1,2,3,4,5-pentamethylbenzene; 2,4-Bis(chloromethyl)mesitylene; 2,4-双(氯甲基)-1,3,5-三甲苯; 2,4-双(氯甲基)三甲基苯; 2,4-双(氯甲基)均三甲基苯

Database IDs

• CAS Number: 1585-17-7
• MDL Number: MFCD00013681
• Beilstein Number: 2520798
• PubChem SID: 24894034; 162063142
• PubChem CID: 137095

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.687994
• LogD (pH = 7.4): 4.687994
• Log P: 4.687994
• Molar Refractivity: 60.9154 cm^3
• Polarizability: 22.930685 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104-107°C; 105-107 °C(lit.); 105-107°C
• Boiling Point: 180 °C/20 mmHg(lit.); 180°C/20mm; 180°C/20mm

Safety Information

• Storage Warning: Corrosive/Lachrymatory; IRRITANT
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261; UN3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; III
• Risk Statements: 34
• Safety Statements: 23-26-27-36/37/39-45; 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2

Product Information

• Purity: 95%; 97%; 98%
• Linear Formula: (CH3)3C6H(CH2Cl)2

DETAILS

Sigma Aldrich - D65607

Packaging
50 g in glass bottle