1-chloro-4-(propan-2-yl)benzene

• ChemBase ID: 244210
• Molecular Formular: C9H11Cl
• Molecular Mass: 154.63664
• Monoisotopic Mass: 154.05492803
• SMILES: c1(ccc(cc1)Cl)C(C)C
• Canonical SMILES: CC(c1ccc(cc1)Cl)C
• InChI: InChI=1S/C9H11Cl/c1-7(2)8-3-5-9(10)6-4-8/h3-7H,1-2H3
• InChIKey: FHBSIIZALGOVLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-4-(propan-2-yl)benzene
• IUPAC Traditional name: 1-chloro-4-isopropylbenzene
• Synonyms: 1-chloro-4-(propan-2-yl)benzene

Database IDs

• MDL Number: MFCD00190095
• PubChem SID: 164300120
• PubChem CID: 17493

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.8222997
• LogD (pH = 7.4): 3.8222997
• Log P: 3.8222997
• Molar Refractivity: 45.0536 cm^3
• Polarizability: 17.63675 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.282

Product Information

• Purity: 95%