(3-chloropropoxy)benzene

• ChemBase ID: 18159
• Molecular Formular: C9H11ClO
• Molecular Mass: 170.63604
• Monoisotopic Mass: 170.04984265
• SMILES: c1(OCCCCl)ccccc1
• Canonical SMILES: ClCCCOc1ccccc1
• InChI: InChI=1S/C9H11ClO/c10-7-4-8-11-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2
• InChIKey: AZXLOLRTEJEZHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-chloropropoxy)benzene
• IUPAC Traditional name: (3-chloro-propoxy)-benzene
• Synonyms: (3-Chloro-propoxy)-benzene; (3-chloropropoxy)benzene

Database IDs

• MDL Number: MFCD03940223
• PubChem SID: 160981466
• PubChem CID: 76917

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.540024
• LogD (pH = 7.4): 2.540024
• Log P: 2.540024
• Molar Refractivity: 46.7299 cm^3
• Polarizability: 18.342424 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.982

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%