1,4-bis(chloromethyl)-2,5-dimethoxybenzene

• ChemBase ID: 77617
• Molecular Formular: C10H12Cl2O2
• Molecular Mass: 235.10708
• Monoisotopic Mass: 234.02143498
• SMILES: O(c1c(cc(c(c1)CCl)OC)CCl)C
• Canonical SMILES: COc1cc(CCl)c(cc1CCl)OC
• InChI: InChI=1S/C10H12Cl2O2/c1-13-9-3-8(6-12)10(14-2)4-7(9)5-11/h3-4H,5-6H2,1-2H3
• InChIKey: GEUWDCJVDLHSNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-bis(chloromethyl)-2,5-dimethoxybenzene
• IUPAC Traditional name: 1,4-bis(chloromethyl)-2,5-dimethoxybenzene
• Synonyms: 2,5-Bis(chloromethyl)-1,4-dimethoxybenzene, tech; 2,5-Bis(chloromethyl)-1,4-dimethoxybenzene; 1,4-bis(chloromethyl)-2,5-dimethoxybenzene; 2,5-双(氯甲基)-1,4-二甲氧基苯

Database IDs

• CAS Number: 3752-97-4
• MDL Number: MFCD00018881
• PubChem SID: 24884765; 162042489
• PubChem CID: 77357

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8323874
• LogD (pH = 7.4): 2.8323874
• Log P: 2.8323874
• Molar Refractivity: 58.7182 cm^3
• Polarizability: 22.731153 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161-165 °C; 161-165°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: C10H12Cl2O2

DETAILS

Sigma Aldrich - 665770

Application
Anodic oxidation at a platinum electrode provides the corresponding bis(chloromethyl)quinone.1