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

• ChemBase ID: 295275
• Molecular Formular: C10H12Cl2
• Molecular Mass: 203.10828
• Monoisotopic Mass: 202.03160574
• SMILES: Cc1cc(c(cc1CCl)C)CCl
• Canonical SMILES: ClCc1cc(C)c(cc1C)CCl
• InChI: InChI=1S/C10H12Cl2/c1-7-3-10(6-12)8(2)4-9(7)5-11/h3-4H,5-6H2,1-2H3
• InChIKey: UYRPOMMBPQHVMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-bis(chloromethyl)-2,5-dimethylbenzene
• IUPAC Traditional name: 1,4-bis(chloromethyl)-2,5-dimethylbenzene
• Synonyms: alpha(1),alpha(4)-Dichlorodurene; 2,5-Bis(chloromethyl)-p-xylene; 2,5-双(氯甲基)-对-二甲苯

Database IDs

• CAS Number: 6298-72-2
• EC Number: 228-575-5
• MDL Number: MFCD00013682
• PubChem SID: 180680806
• PubChem CID: 80530

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.174573
• LogD (pH = 7.4): 4.174573
• Log P: 4.174573
• Molar Refractivity: 55.8742 cm^3
• Polarizability: 21.167707 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130-133°C

Safety Information

• RTECS: CY8424500
• European Hazard Symbols: Corrosive (C)
• UN Number: UN1759
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 98%