2-bromo-1-(2-bromoethoxy)-4-chlorobenzene

• ChemBase ID: 249450
• Molecular Formular: C8H7Br2ClO
• Molecular Mass: 314.40158
• Monoisotopic Mass: 311.85521652
• SMILES: c1(cc(ccc1OCCBr)Cl)Br
• Canonical SMILES: BrCCOc1ccc(cc1Br)Cl
• InChI: InChI=1S/C8H7Br2ClO/c9-3-4-12-8-2-1-6(11)5-7(8)10/h1-2,5H,3-4H2
• InChIKey: TUXTYTXCLGHOEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(2-bromoethoxy)-4-chlorobenzene
• IUPAC Traditional name: 2-bromo-1-(2-bromoethoxy)-4-chlorobenzene
• Synonyms: 2-bromo-1-(2-bromoethoxy)-4-chlorobenzene

Database IDs

• CAS Number: 76429-65-7
• MDL Number: MFCD02030862
• PubChem SID: 164305360
• PubChem CID: 4962395

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.038357
• LogD (pH = 7.4): 4.038357
• Log P: 4.038357
• Molar Refractivity: 57.2756 cm^3
• Polarizability: 22.43349 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 31 - 32°C
• Hydrophobicity(logP): 4.328

Product Information

• Purity: 95%