1,4-dichloro-2,5-dimethylbenzene

• ChemBase ID: 109697
• Molecular Formular: C8H8Cl2
• Molecular Mass: 175.05512
• Monoisotopic Mass: 174.00030562
• SMILES: Cc1cc(Cl)c(C)cc1Cl
• Canonical SMILES: Cc1cc(Cl)c(cc1Cl)C
• InChI: InChI=1S/C8H8Cl2/c1-5-3-8(10)6(2)4-7(5)9/h3-4H,1-2H3
• InChIKey: UTGSRNVBAFCOEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dichloro-2,5-dimethylbenzene
• IUPAC Traditional name: 1,4-dichloro-2,5-dimethylbenzene
• Synonyms: 2,5-DICHLORO-p-XYLENE; 2,5-Dichloro-p-xylene; 2,5-Dichloro-1,4-dimethylbenzene; 1,4-Dichloro-2,5-dimethylbenzene; 2,5-二氯对二甲苯; 2,5-二氯-对-二甲苯

Database IDs

• CAS Number: 1124-05-6
• EC Number: 214-387-0
• MDL Number: MFCD00000610
• PubChem SID: 162095273; 24894147
• PubChem CID: 70755

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.208178
• LogD (pH = 7.4): 4.208178
• Log P: 4.208178
• Molar Refractivity: 45.75 cm^3
• Polarizability: 17.589409 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68-70°C; 69-70 °C(lit.)
• Boiling Point: 221-223°C; 222 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%; 98%
• Linear Formula: (CH3)2C6H2Cl2

DETAILS

Sigma Aldrich - D76404

Packaging
25, 100 g in poly bottle