1-chloro-2-(propan-2-yloxy)benzene

• ChemBase ID: 257117
• Molecular Formular: C9H11ClO
• Molecular Mass: 170.63604
• Monoisotopic Mass: 170.04984265
• SMILES: c1(OC(C)C)c(Cl)cccc1
• Canonical SMILES: CC(Oc1ccccc1Cl)C
• InChI: InChI=1S/C9H11ClO/c1-7(2)11-9-6-4-3-5-8(9)10/h3-7H,1-2H3
• InChIKey: JJOKVZBVPCSGJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-2-(propan-2-yloxy)benzene
• IUPAC Traditional name: 1-chloro-2-isopropoxybenzene
• Synonyms: 1-chloro-2-isopropoxybenzene

Database IDs

• MDL Number: MFCD00209638
• PubChem SID: 164313027
• PubChem CID: 95271

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1930022
• LogD (pH = 7.4): 3.1930022
• Log P: 3.1930022
• Molar Refractivity: 46.4934 cm^3
• Polarizability: 18.409096 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.522

Product Information

• Purity: 95%