1-chloro-2-(1-chloroethyl)benzene

• ChemBase ID: 234705
• Molecular Formular: C8H8Cl2
• Molecular Mass: 175.05512
• Monoisotopic Mass: 174.00030562
• SMILES: c1(c(Cl)cccc1)C(Cl)C
• Canonical SMILES: CC(c1ccccc1Cl)Cl
• InChI: InChI=1S/C8H8Cl2/c1-6(9)7-4-2-3-5-8(7)10/h2-6H,1H3
• InChIKey: GTNKGWCGZVQBGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-2-(1-chloroethyl)benzene
• IUPAC Traditional name: 1-chloro-2-(1-chloroethyl)benzene
• Synonyms: 1-chloro-2-(1-chloroethyl)benzene

Database IDs

• CAS Number: 20001-64-3
• MDL Number: MFCD06360125
• PubChem SID: 164290615
• PubChem CID: 587034

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.5811076
• LogD (pH = 7.4): 3.5811076
• Log P: 3.5811076
• Molar Refractivity: 45.1485 cm^3
• Polarizability: 17.698292 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102 - 104°C
• Hydrophobicity(logP): 3.946

Product Information

• Purity: 95%