1,2-bis(chloromethyl)-4-methylbenzene

• ChemBase ID: 797238
• Molecular Formular: C9H10Cl2
• Molecular Mass: 189.0817
• Monoisotopic Mass: 188.01595568
• SMILES: c1(c(cc(cc1)C)CCl)CCl
• Canonical SMILES: ClCc1cc(C)ccc1CCl
• InChI: InChI=1S/C9H10Cl2/c1-7-2-3-8(5-10)9(4-7)6-11/h2-4H,5-6H2,1H3
• InChIKey: DQDNYZRXYYFVAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-bis(chloromethyl)-4-methylbenzene
• IUPAC Traditional name: 1,2-bis(chloromethyl)-4-methylbenzene
• Synonyms: 1,2-Bis(chloroMethyl)-4-Methylbenzene

Database IDs

• CAS Number: 2735-06-0

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.6611514
• LogD (pH = 7.4): 3.6611514
• Log P: 3.6611514
• Molar Refractivity: 50.833 cm^3
• Polarizability: 19.40596 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%