1,2-bis(chloromethyl)benzene

• ChemBase ID: 145542
• Molecular Formular: C8H8Cl2
• Molecular Mass: 175.05512
• Monoisotopic Mass: 174.00030562
• SMILES: c1ccc(c(c1)CCl)CCl
• Canonical SMILES: ClCc1ccccc1CCl
• InChI: InChI=1S/C8H8Cl2/c9-5-7-3-1-2-4-8(7)6-10/h1-4H,5-6H2
• InChIKey: FMGGHNGKHRCJLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-bis(chloromethyl)benzene
• IUPAC Traditional name: xylylene dichloride
• Synonyms: 1,2-Bis(chloromethyl)benzene; o-Xylylene dichloride; α,α′-Dichloro-o-xylene; alpha,alpha'-Dichloro-o-xylene; o-Xylylene dichloride; 1,2-Bis(chloromethyl)benzene; 1,2-二氯苄; 邻苯二甲基二氯; 邻二氯苄; 邻亚二甲苯二氯

Database IDs

• CAS Number: 612-12-4
• EC Number: 210-291-8
• MDL Number: MFCD00000903
• Beilstein Number: 2043675
• PubChem SID: 24862560; 24847586; 162239747
• PubChem CID: 11919

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: 17.645195 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: white to light beige
• Melting Point: 51-55 °C; 51-55 °C(lit.); 53-57°C
• Boiling Point: 239-241 °C(lit.); 246°C
• Flash Point: 107°C(224°F); 125 °C; 257 °F

Safety Information

• RTECS: ZE4085000
• European Hazard Symbols: Corrosive (C); Nature polluting (N); Highly toxic (T+)
• UN Number: 3261; UN2928
• German water hazard class: 2
• Hazard Class: 6.1; 8
• Packing Group: 2; II
• Risk Statements: 22-26-34-50/53; 34-36/37
• Safety Statements: 26-27-28-36/37/39-45; 26-28-36/37/39-45-60-61
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS06; GHS07; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H314-H335; H330-H302-H314-H318-H400-H410
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-P310; P280-P305+P351+P338-P302+P352-P309-P310-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2

Product Information

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

DETAILS

Sigma Aldrich - 123889

Packaging
25, 100 g in glass bottle

Sigma Aldrich - 36570

Physical form
solidified mass or chunks

REFERENCES

• Used in the synthesis of 1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid esters: Synthesis, 11, 1157 (1992).