2-(chloromethyl)-1,4-dimethylbenzene

• ChemBase ID: 34691
• Molecular Formular: C9H11Cl
• Molecular Mass: 154.63664
• Monoisotopic Mass: 154.05492803
• SMILES: c1(c(ccc(c1)C)C)CCl
• Canonical SMILES: ClCc1cc(C)ccc1C
• InChI: InChI=1S/C9H11Cl/c1-7-3-4-8(2)9(5-7)6-10/h3-5H,6H2,1-2H3
• InChIKey: PECXPZGFZFGDRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-1,4-dimethylbenzene
• IUPAC Traditional name: 2-(chloromethyl)-1,4-dimethylbenzene
• Synonyms: 2,5-Dimethylbenzyl chloride; 2-(Chloromethyl)-1,4-dimethylbenzene; 1-Chloromethyl-2,5-dimethylbenzene; 2,5-Dimethylbenzyl chloride; 1-氯甲基-2,5-二甲苯; 2,5-二甲基苄氯; 2,5-二甲基苯甲基氯

Database IDs

• CAS Number: 824-45-3
• EC Number: 212-529-6
• MDL Number: MFCD00000902
• Beilstein Number: 2206277
• PubChem SID: 24847725; 160997998
• PubChem CID: 69987

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: 17.51249 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 221-226 °C(lit.); 232-233°C
• Flash Point: 150.8 °F; 65°C(149°F); 66 °C
• Density: 1.046 g/mL at 25 °C(lit.); 1.050
• Refractive Index: 1.5370; n20/D 1.537(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Corrosive (C)
• UN Number: 3265; UN3265
• German water hazard class: 3
• 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: false; 是
• 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

Product Information

• Purity: 98%
• Linear Formula: (CH3)2C6H3CH2Cl

DETAILS

Sigma Aldrich - 126403

Packaging
25 g in glass bottle