1-chloro-3-(1-chloroethyl)benzene

• ChemBase ID: 240196
• Molecular Formular: C8H8Cl2
• Molecular Mass: 175.05512
• Monoisotopic Mass: 174.00030562
• SMILES: c1(cc(Cl)ccc1)C(Cl)C
• Canonical SMILES: Clc1cccc(c1)C(Cl)C
• InChI: InChI=1S/C8H8Cl2/c1-6(9)7-3-2-4-8(10)5-7/h2-6H,1H3
• InChIKey: UEDWCYBNUKGVRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10692296
• PubChem SID: 164296106
• PubChem CID: 9855605

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: 17.694035 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.946

Product Information

• Purity: 95%