1-chloro-2-(2-ethoxyethenyl)benzene

• ChemBase ID: 164546
• Molecular Formular: C10H11ClO
• Molecular Mass: 182.64674
• Monoisotopic Mass: 182.04984265
• SMILES: c1ccc(c(c1)/C=C/OCC)Cl
• Canonical SMILES: CCO/C=C/c1ccccc1Cl
• InChI: InChI=1S/C10H11ClO/c1-2-12-8-7-9-5-3-4-6-10(9)11/h3-8H,2H2,1H3
• InChIKey: XYIKNWXBTFTORN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-2-(2-ethoxyethenyl)benzene
• IUPAC Traditional name: 1-chloro-2-(2-ethoxyethenyl)benzene
• Synonyms: 1-Chloro-2-(2-ethoxyethenyl)benzene; 2-(o-Chlorophenyl)-1-ethoxylethylene (cis trans mixture)

Database IDs

• CAS Number: 887354-09-8
• PubChem SID: 162258681
• PubChem CID: 6036585

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1932154
• LogD (pH = 7.4): 3.1932154
• Log P: 3.1932154
• Molar Refractivity: 52.0266 cm^3
• Polarizability: 20.081598 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Hexane
• Apperance: Light Yellow Oil
• Boiling Point: 118-122°C/2mmHg.

Safety Information

• Storage Condition: Refrigerator