4-(1-bromoethyl)-1,2-dichlorobenzene

• ChemBase ID: 262022
• Molecular Formular: C8H7BrCl2
• Molecular Mass: 253.95118
• Monoisotopic Mass: 251.91081758
• SMILES: c1(cc(ccc1Cl)C(Br)C)Cl
• Canonical SMILES: CC(c1ccc(c(c1)Cl)Cl)Br
• InChI: InChI=1S/C8H7BrCl2/c1-5(9)6-2-3-7(10)8(11)4-6/h2-5H,1H3
• InChIKey: LNEQRCLPPPXKGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-bromoethyl)-1,2-dichlorobenzene
• IUPAC Traditional name: 4-(1-bromoethyl)-1,2-dichlorobenzene
• Synonyms: 4-(1-bromoethyl)-1,2-dichlorobenzene

Database IDs

• MDL Number: MFCD11180300
• PubChem SID: 164317932
• PubChem CID: 43141450

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.3706474
• LogD (pH = 7.4): 4.3706474
• Log P: 4.3706474
• Molar Refractivity: 52.9368 cm^3
• Polarizability: 20.586706 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.759

Product Information

• Purity: 95%