(1-chloro-3-methoxypropyl)benzene

• ChemBase ID: 243876
• Molecular Formular: C10H13ClO
• Molecular Mass: 184.66262
• Monoisotopic Mass: 184.06549272
• SMILES: c1(C(Cl)CCOC)ccccc1
• Canonical SMILES: COCCC(c1ccccc1)Cl
• InChI: InChI=1S/C10H13ClO/c1-12-8-7-10(11)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3
• InChIKey: MFBQCYBKAPHBRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-chloro-3-methoxypropyl)benzene
• IUPAC Traditional name: (1-chloro-3-methoxypropyl)benzene
• Synonyms: (1-chloro-3-methoxypropyl)benzene

Database IDs

• MDL Number: MFCD18972974
• PubChem SID: 164299786
• PubChem CID: 592345

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6332393
• LogD (pH = 7.4): 2.6332393
• Log P: 2.6332393
• Molar Refractivity: 51.504 cm^3
• Polarizability: 20.197495 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.641

Product Information

• Purity: 95%