1,4-bis(chloromethyl)benzene

• ChemBase ID: 92626
• Molecular Formular: C8H8Cl2
• Molecular Mass: 175.05512
• Monoisotopic Mass: 174.00030562
• SMILES: ClCc1ccc(cc1)CCl
• Canonical SMILES: ClCc1ccc(cc1)CCl
• InChI: InChI=1S/C8H8Cl2/c9-5-7-1-2-8(6-10)4-3-7/h1-4H,5-6H2
• InChIKey: ZZHIDJWUJRKHGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-bis(chloromethyl)benzene
• IUPAC Traditional name: xylylene dichloride
• Synonyms: 1,4-Bis(chloromethyl)benzene; p-Xylylene dichloride; α,α′-Dichloro-p-xylene; 1,4-Bis(chloromethyl)benzene 95%; alpha,alpha'-Dichloro-p-xylene; p-Xylylene dichloride; 1,4-双(氯甲基)苯; 对二氯苄; α,α′-二氯对二甲苯; 二氯对亚二甲苯

Database IDs

• CAS Number: 623-25-6
• EC Number: 210-782-7
• MDL Number: MFCD00000920
• Beilstein Number: 774706
• PubChem SID: 24862588; 162079324; 24846708
• PubChem CID: 12171

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.14773
• LogD (pH = 7.4): 3.14773
• Log P: 3.14773
• Molar Refractivity: 45.7918 cm^3
• Polarizability: 17.645184 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Insoluble in water; methanol: soluble50 mg/mL, clear
• Melting Point: 96-99°C; 98-101 °C; 98-101 °C(lit.); 98-102°C
• Boiling Point: 254 °C(lit.); 254°C
• Density: 1.417

Safety Information

• Storage Warning: Irritant
• RTECS: ZE4100000
• European Hazard Symbols: Nature polluting (N); Highly toxic (T+); Harmful (Xn)
• UN Number: UN2928
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: II
• Risk Statements: 22-26-34-50/53; 22-36/38
• Safety Statements: 26-28-36/37/39-45-60-61; 26-36/37
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS06; GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H400; H330-H302-H314-H318-H400-H410
• GHS Precautionary statements: P273-P305 + P351 + P338; P280-P305+P351+P338-P302+P352-P309-P310-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (GC); 98%
• Grade: purum
• Linear Formula: C6H4(CH2Cl)2

DETAILS

Sigma Aldrich - 105740

Packaging
25, 100 g in poly bottle