1,4-dichloro-2-methylbenzene

• ChemBase ID: 75046
• Molecular Formular: C7H6Cl2
• Molecular Mass: 161.02854
• Monoisotopic Mass: 159.98465555
• SMILES: Clc1c(cc(cc1)Cl)C
• Canonical SMILES: Clc1ccc(c(c1)C)Cl
• InChI: InChI=1S/C7H6Cl2/c1-5-4-6(8)2-3-7(5)9/h2-4H,1H3
• InChIKey: KFAKZJUYBOYVKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dichloro-2-methylbenzene
• IUPAC Traditional name: 1,4-dichloro-2-methylbenzene
• Synonyms: 2,5-Dichlorotoluene; 2,5-Dichlorotoluene; 1,4-Dichloro-2-Methylbenzene; 2,5-二氯甲苯

Database IDs

• CAS Number: 19398-61-9
• EC Number: 243-032-2
• MDL Number: MFCD00000609
• Beilstein Number: 1859112
• PubChem SID: 162039964; 24894139
• PubChem CID: 29572

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.6947565
• LogD (pH = 7.4): 3.6947565
• Log P: 3.6947565
• Molar Refractivity: 40.7088 cm^3
• Polarizability: 15.830422 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 4-5 °C(lit.); 4-5°C; 4-5°C
• Boiling Point: 197-200 °C(lit.); 197-200°C; 198-200°C
• Flash Point: 174.2 °F; 79 °C; 79°C; 79°C(174°F)
• Density: 1.254; 1.254 g/mL at 25 °C(lit.); 1.256
• Refractive Index: 1.547; 1.5470; n20/D 1.547(lit.)

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: UN3082
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: III
• Risk Statements: 20; 51/53
• Safety Statements: 24/25; 57
• TSCA Listed: 是
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H227-H401-H411; H332
• GHS Precautionary statements: P210-P280-P273-P370+P378A-P403+P235-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 98%
• Linear Formula: CH3C6H3Cl2

DETAILS

MP Biomedicals - 05207950

MP Biomedicals Rare Chemical collection

Sigma Aldrich - D75955

Packaging
5, 25, 100 g in glass bottle