1-(3-bromopropoxy)-3-chlorobenzene

• ChemBase ID: 15789
• Molecular Formular: C9H10BrClO
• Molecular Mass: 249.5321
• Monoisotopic Mass: 247.96035462
• SMILES: c1cc(cc(c1)OCCCBr)Cl
• Canonical SMILES: BrCCCOc1cccc(c1)Cl
• InChI: InChI=1S/C9H10BrClO/c10-5-2-6-12-9-4-1-3-8(11)7-9/h1,3-4,7H,2,5-6H2
• InChIKey: MVKLHPFBHSJVLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-bromopropoxy)-3-chlorobenzene
• IUPAC Traditional name: 1-(3-bromopropoxy)-3-chlorobenzene
• Synonyms: 1-(3-Bromopropoxy)-3-chlorobenzene

Database IDs

• MDL Number: MFCD00596672
• PubChem SID: 160979096
• PubChem CID: 2734929

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.329564
• LogD (pH = 7.4): 3.329564
• Log P: 3.329564
• Molar Refractivity: 54.5182 cm^3
• Polarizability: 21.151188 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.975

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%