1-chloro-2-ethylbenzene

• ChemBase ID: 8024
• Molecular Formular: C8H9Cl
• Molecular Mass: 140.61006
• Monoisotopic Mass: 140.03927797
• SMILES: c1ccc(c(c1)CC)Cl
• Canonical SMILES: CCc1ccccc1Cl
• InChI: InChI=1S/C8H9Cl/c1-2-7-5-3-4-6-8(7)9/h3-6H,2H2,1H3
• InChIKey: CVGAWKYSRYXQOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-2-ethylbenzene
• IUPAC Traditional name: benzene, 1-chloro-2-ethyl-
• Synonyms: 2-Chloro(ethylbenzene)

Database IDs

• CAS Number: 89-96-3
• MDL Number: MFCD00060271
• PubChem SID: 160971331
• PubChem CID: 6995

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.5352805
• LogD (pH = 7.4): 3.5352805
• Log P: 3.5352805
• Molar Refractivity: 40.505 cm^3
• Polarizability: 15.795989 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 85°C/25mm
• Density: 1.04

Safety Information

• TSCA Listed: false

Product Information

• Purity: 98%