1-chloro-3,5-dimethylbenzene

• ChemBase ID: 8637
• Molecular Formular: C8H9Cl
• Molecular Mass: 140.61006
• Monoisotopic Mass: 140.03927797
• SMILES: c1(cc(cc(c1)C)Cl)C
• Canonical SMILES: Cc1cc(C)cc(c1)Cl
• InChI: InChI=1S/C8H9Cl/c1-6-3-7(2)5-8(9)4-6/h3-5H,1-2H3
• InChIKey: FKKLHLZFSZGXBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-3,5-dimethylbenzene
• IUPAC Traditional name: MXYLENE5chloro
• Synonyms: 5-Chloro-m-xylene

Database IDs

• CAS Number: 556-97-8
• MDL Number: MFCD00060273
• PubChem SID: 160971944
• PubChem CID: 32887

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.6041334
• LogD (pH = 7.4): 3.6041334
• Log P: 3.6041334
• Molar Refractivity: 40.9452 cm^3
• Polarizability: 15.718243 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 187°C
• Density: 1.04

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%