2,4-dichloro-1-(1-chloroethyl)benzene

• ChemBase ID: 261745
• Molecular Formular: C8H7Cl3
• Molecular Mass: 209.50018
• Monoisotopic Mass: 207.96133326
• SMILES: c1(c(cc(cc1)Cl)Cl)C(Cl)C
• Canonical SMILES: Clc1ccc(c(c1)Cl)C(Cl)C
• InChI: InChI=1S/C8H7Cl3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-5H,1H3
• InChIKey: WHSUAIALLMIQGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-1-(1-chloroethyl)benzene
• IUPAC Traditional name: 2,4-dichloro-1-(1-chloroethyl)benzene
• Synonyms: 2,4-dichloro-1-(1-chloroethyl)benzene

Database IDs

• MDL Number: MFCD11186419
• PubChem SID: 164317655
• PubChem CID: 21387546

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.185152
• LogD (pH = 7.4): 4.185152
• Log P: 4.185152
• Molar Refractivity: 49.9533 cm^3
• Polarizability: 19.616816 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.659

Product Information

• Purity: 95%