4-(chloromethyl)-1,2-dimethylbenzene

• ChemBase ID: 8452
• Molecular Formular: C9H11Cl
• Molecular Mass: 154.63664
• Monoisotopic Mass: 154.05492803
• SMILES: C(Cl)c1cc(C)c(cc1)C
• Canonical SMILES: ClCc1ccc(c(c1)C)C
• InChI: InChI=1S/C9H11Cl/c1-7-3-4-9(6-10)5-8(7)2/h3-5H,6H2,1-2H3
• InChIKey: UBQRAAXAHIKWRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-1,2-dimethylbenzene
• IUPAC Traditional name: 4-(chloromethyl)-1,2-dimethylbenzene
• Synonyms: 4-(Chloromethyl)-o-xylene; 3,4-Dimethylbenzyl chloride 70%; 3,4-Dimethylbenzyl chloride; 4-(Chloromethyl)-1,2-dimethylbenzene; 3,4-Dimethylbenzyl chloride; 3,4-二甲基氯苄

Database IDs

• CAS Number: 102-46-5
• EC Number: 203-032-5
• MDL Number: MFCD00000910
• PubChem SID: 24893459; 160971759
• PubChem CID: 66018

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: 17.512476 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 116-117 °C/24 mmHg(lit.); 116-117°C/24mm
• Flash Point: 204.8 °F; 96 °C; 96°C
• Density: 1.056; 1.056 g/mL at 25 °C(lit.); 1.07
• Refractive Index: 1.54; n20/D 1.54(lit.)

Safety Information

• Storage Warning: Corrosive/Lachrymatory; IRRITANT, LACHRYMATOR
• European Hazard Symbols: Corrosive (C)
• UN Number: 3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34-36/37
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H314-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-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: 60%; 95+%; 98%
• Grade: technical grade
• Linear Formula: (CH3)2C6H3CH2Cl

DETAILS

Sigma Aldrich - D150606

Packaging
25 g in glass bottle