1,3-dichloro-2-methylbenzene

• ChemBase ID: 69737
• Molecular Formular: C7H6Cl2
• Molecular Mass: 161.02854
• Monoisotopic Mass: 159.98465555
• SMILES: c1(c(cccc1Cl)Cl)C
• Canonical SMILES: Clc1cccc(c1C)Cl
• InChI: InChI=1S/C7H6Cl2/c1-5-6(8)3-2-4-7(5)9/h2-4H,1H3
• InChIKey: DMEDNTFWIHCBRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dichloro-2-methylbenzene
• IUPAC Traditional name: 2,6-dichlorotoluene
• Synonyms: 2,6-Dichlorotoluene; 1,3-dichloro-2-methylbenzene; 2,6-Dichlorotoluene; 2,6-二氯甲苯

Database IDs

• CAS Number: 118-69-4
• EC Number: 204-269-7
• MDL Number: MFCD00000576
• Beilstein Number: 1907194
• PubChem SID: 24862530; 24894141; 162035462; 24869594
• PubChem CID: 8368

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: 15.834728 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 2°C; 2°C
• Boiling Point: 196-203 °C(lit.); 196-203°C; 196-203°C
• Flash Point: 174.2 °F; 79 °C; 82°C; 82°C(179°F)
• Density: 1.254; 1.254 g/mL at 25 °C(lit.)
• Refractive Index: 1.5510; n20/D 1.550(lit.); n20/D 1.551
• Hydrophobicity(logP): 4.067

Safety Information

• Storage Warning: Harmful; IRRITANT
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: UN3082
• German water hazard class: 2; 3
• Hazard Class: 9
• Packing Group: III
• Risk Statements: 22-37/38-41; 51/53
• Safety Statements: 26-37/39; 57
• TSCA Listed: false; 是
• GHS Pictograms: GHS05; GHS07; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H227-H401-H411; H302-H315-H318-H335
• GHS Precautionary statements: P210-P280-P273-P370+P378A-P403+P235-P501A; P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥98.0% (GC); ≥99%; 95%; 95+%; 97%; 98%; 99%
• Grade: analytical standard, for environmental analysis; purum
• Linear Formula: CH3C6H3Cl2

DETAILS

MP Biomedicals - 05205935

MP Biomedicals Rare Chemical collection

Sigma Aldrich - D76005

Packaging
100, 500 g in glass bottle