1-(2-chloroethyl)-4-methylbenzene

• ChemBase ID: 276467
• Molecular Formular: C9H11Cl
• Molecular Mass: 154.63664
• Monoisotopic Mass: 154.05492803
• SMILES: c1(ccc(cc1)CCCl)C
• Canonical SMILES: ClCCc1ccc(cc1)C
• InChI: InChI=1S/C9H11Cl/c1-8-2-4-9(5-3-8)6-7-10/h2-5H,6-7H2,1H3
• InChIKey: TWIWWNQQAVOIQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloroethyl)-4-methylbenzene
• IUPAC Traditional name: 1-(2-chloroethyl)-4-methylbenzene
• Synonyms: 1-(2-chloroethyl)-4-methylbenzene

Database IDs

• MDL Number: MFCD11615163
• PubChem SID: 164332377
• PubChem CID: 271894

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.3625705
• LogD (pH = 7.4): 3.3625705
• Log P: 3.3625705
• Molar Refractivity: 45.7211 cm^3
• Polarizability: 17.514002 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.382

Product Information

• Purity: 95%