2-chloro-1,3,5-trimethylbenzene

• ChemBase ID: 8002
• Molecular Formular: C9H11Cl
• Molecular Mass: 154.63664
• Monoisotopic Mass: 154.05492803
• SMILES: c1(cc(C)cc(c1Cl)C)C
• Canonical SMILES: Cc1cc(C)c(c(c1)C)Cl
• InChI: InChI=1S/C9H11Cl/c1-6-4-7(2)9(10)8(3)5-6/h4-5H,1-3H3
• InChIKey: WDZACGWEPQLKOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1,3,5-trimethylbenzene
• IUPAC Traditional name: 2-chloro-1,3,5-trimethylbenzene
• Synonyms: 2-Chloromesitylene

Database IDs

• CAS Number: 1667-04-5
• MDL Number: MFCD00045173
• PubChem SID: 160971309
• PubChem CID: 15462

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.1175547
• LogD (pH = 7.4): 4.1175547
• Log P: 4.1175547
• Molar Refractivity: 45.9864 cm^3
• Polarizability: 17.479738 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 204-206°C
• Density: 1.05

Safety Information

• TSCA Listed: false

Product Information

• Purity: 98%