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

• ChemBase ID: 78700
• Molecular Formular: C10H12Cl2
• Molecular Mass: 203.10828
• Monoisotopic Mass: 202.03160574
• SMILES: ClCc1cc(c(cc1CCl)C)C
• Canonical SMILES: ClCc1cc(C)c(cc1CCl)C
• InChI: InChI=1S/C10H12Cl2/c1-7-3-9(5-11)10(6-12)4-8(7)2/h3-4H,5-6H2,1-2H3
• InChIKey: UIMFHDVFMPUGMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-bis(chloromethyl)-4,5-dimethylbenzene
• IUPAC Traditional name: 1,2-bis(chloromethyl)-4,5-dimethylbenzene
• Synonyms: 1,2-di(chloromethyl)-4,5-dimethylbenzene; 1,2-bis(chloromethyl)-4,5-dimethylbenzene

Database IDs

• CAS Number: 2362-16-5
• MDL Number: MFCD00000911
• PubChem SID: 162043463
• PubChem CID: 524306

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: 21.167454 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103 - 105°C
• Hydrophobicity(logP): 4.164

Product Information

• Purity: 95%; 97%