1,2-dichloro-3-methylbenzene

• ChemBase ID: 87932
• Molecular Formular: C7H6Cl2
• Molecular Mass: 161.02854
• Monoisotopic Mass: 159.98465555
• SMILES: Clc1c(cccc1Cl)C
• Canonical SMILES: Clc1c(C)cccc1Cl
• InChI: InChI=1S/C7H6Cl2/c1-5-3-2-4-6(8)7(5)9/h2-4H,1H3
• InChIKey: GWLKCPXYBLCEKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dichloro-3-methylbenzene
• IUPAC Traditional name: 1,2-dichloro-3-methylbenzene
• Synonyms: 2,3-Dichlorotoluene; 1,2-Dichloro-3-methylbenzene; 2,3-Dichlorotoluene; 2,3-二氯甲苯

Database IDs

• CAS Number: 32768-54-0
• EC Number: 251-203-8
• MDL Number: MFCD00000546
• Beilstein Number: 2412384
• PubChem SID: 162074972; 24869562
• PubChem CID: 34702

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: 15.86365 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 4°C; 4°C; 6 °C(lit.)
• Boiling Point: 207-208 °C(lit.); 207-208°C; 207-208°C
• Flash Point: 181.4 °F; 83 °C; 83°C; 83°C(181°F)
• Density: 1.228 g/mL at 25 °C(lit.); 1.229
• Refractive Index: 1.5510; n20/D 1.551(lit.)

Safety Information

• Storage Warning: Harmful
• 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%
• Grade: analytical standard, for environmental analysis
• Linear Formula: CH3C6H3Cl2

DETAILS

MP Biomedicals - 05214971

MP Biomedicals Rare Chemical collection