2,4-dichloro-1-methylbenzene

• ChemBase ID: 87933
• Molecular Formular: C7H6Cl2
• Molecular Mass: 161.02854
• Monoisotopic Mass: 159.98465555
• SMILES: Clc1c(ccc(c1)Cl)C
• Canonical SMILES: Clc1ccc(c(c1)Cl)C
• InChI: InChI=1S/C7H6Cl2/c1-5-2-3-6(8)4-7(5)9/h2-4H,1H3
• InChIKey: FUNUTBJJKQIVSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 95-73-8
• EC Number: 202-445-8
• MDL Number: MFCD00000583
• Beilstein Number: 1931691
• PubChem SID: 24848696; 162074973
• PubChem CID: 7254

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: 15.832515 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -13°C; -14 to -12°C
• Boiling Point: 199-201°C; 200 °C(lit.); 82-83°C/15mm
• Flash Point: 174.2 °F; 79 °C; 79°C; 79°C(174°F)
• Density: 1.246; 1.246 g/mL at 25 °C(lit.)
• Refractive Index: 1.5460; n20/D 1.546(lit.)

Safety Information

• Storage Warning: Irritant
• RTECS: XT0730000
• European Hazard Symbols: Nature polluting (N)
• UN Number: UN3082
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: III
• Risk Statements: 51/53
• Safety Statements: 57
• TSCA Listed: 是
• GHS Pictograms: GHS09
• GHS Hazard statements: H227-H401-H411
• GHS Precautionary statements: P210-P280-P273-P370+P378A-P403+P235-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95+%; 98%; 99%
• Linear Formula: CH3C6H3Cl2

DETAILS

Sigma Aldrich - 145009

Packaging
1 kg in glass bottle
250 g in glass bottle