1,3-dichloro-5-methylbenzene

• ChemBase ID: 294344
• Molecular Formular: C7H6Cl2
• Molecular Mass: 161.02854
• Monoisotopic Mass: 159.98465555
• SMILES: c1c(C)cc(cc1Cl)Cl
• Canonical SMILES: Cc1cc(Cl)cc(c1)Cl
• InChI: InChI=1S/C7H6Cl2/c1-5-2-6(8)4-7(9)3-5/h2-4H,1H3
• InChIKey: RYMMNSVHOKXTNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dichloro-5-methylbenzene
• IUPAC Traditional name: 3,5-dichlorotoluene
• Synonyms: 1,3-Dichloro-5-methylbenzene; 3,5-Dichloro-toluene

Database IDs

• CAS Number: 25186-47-4
• PubChem SID: 180679875
• PubChem CID: 32834

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.6947565
• LogD (pH = 7.4): 3.6947565
• Log P: 3.6947565
• Molar Refractivity: 40.7088 cm^3
• Polarizability: 15.836269 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%