1,3,5-trimethyl-2-(trichloromethyl)benzene

• ChemBase ID: 250033
• Molecular Formular: C10H11Cl3
• Molecular Mass: 237.55334
• Monoisotopic Mass: 235.99263339
• SMILES: C(c1c(cc(cc1C)C)C)(Cl)(Cl)Cl
• Canonical SMILES: ClC(c1c(C)cc(cc1C)C)(Cl)Cl
• InChI: InChI=1S/C10H11Cl3/c1-6-4-7(2)9(8(3)5-6)10(11,12)13/h4-5H,1-3H3
• InChIKey: KJYSFXXGQXIPIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,5-trimethyl-2-(trichloromethyl)benzene
• IUPAC Traditional name: 1,3,5-trimethyl-2-(trichloromethyl)benzene
• Synonyms: 1,3,5-trimethyl-2-(trichloromethyl)benzene

Database IDs

• CAS Number: 707-74-4
• MDL Number: MFCD00465921
• PubChem SID: 164305943
• PubChem CID: 4962886

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.0114183
• LogD (pH = 7.4): 5.0114183
• Log P: 5.0114183
• Molar Refractivity: 61.6597 cm^3
• Polarizability: 22.988903 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 5.517

Product Information

• Purity: 95%