1-chloro-3-(2,2-dimethoxyethyl)benzene

• ChemBase ID: 273490
• Molecular Formular: C10H13ClO2
• Molecular Mass: 200.66202
• Monoisotopic Mass: 200.06040734
• SMILES: c1(CC(OC)OC)cc(Cl)ccc1
• Canonical SMILES: COC(Cc1cccc(c1)Cl)OC
• InChI: InChI=1S/C10H13ClO2/c1-12-10(13-2)7-8-4-3-5-9(11)6-8/h3-6,10H,7H2,1-2H3
• InChIKey: HXFDKNFRSDFQDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-3-(2,2-dimethoxyethyl)benzene
• IUPAC Traditional name: 1-chloro-3-(2,2-dimethoxyethyl)benzene
• Synonyms: 1-chloro-3-(2,2-dimethoxyethyl)benzene

Database IDs

• MDL Number: MFCD18785490
• PubChem SID: 164329400
• PubChem CID: 14817334

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7919295
• LogD (pH = 7.4): 2.7919295
• Log P: 2.7919295
• Molar Refractivity: 53.0764 cm^3
• Polarizability: 20.869392 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.286

Product Information

• Purity: 95%