5-tert-butyl-2-(chloromethyl)-1,3-dimethylbenzene

• ChemBase ID: 229253
• Molecular Formular: C13H19Cl
• Molecular Mass: 210.74296
• Monoisotopic Mass: 210.11752829
• SMILES: c1(cc(c(c(c1)C)CCl)C)C(C)(C)C
• Canonical SMILES: ClCc1c(C)cc(cc1C)C(C)(C)C
• InChI: InChI=1S/C13H19Cl/c1-9-6-11(13(3,4)5)7-10(2)12(9)8-14/h6-7H,8H2,1-5H3
• InChIKey: SELSXVIZHNFFRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-tert-butyl-2-(chloromethyl)-1,3-dimethylbenzene
• IUPAC Traditional name: 5-tert-butyl-2-(chloromethyl)-1,3-dimethylbenzene
• Synonyms: 5-tert-Butyl-2-chloromethyl-1,3-dimethyl-benzene

Database IDs

• CAS Number: 19387-83-8
• MDL Number: MFCD03147319
• PubChem SID: 164285163
• PubChem CID: 88034

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.132387
• LogD (pH = 7.4): 5.132387
• Log P: 5.132387
• Molar Refractivity: 64.6732 cm^3
• Polarizability: 24.81141 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 200 - 202°C
• Hydrophobicity(logP): 5.428

Product Information

• Purity: 95%