4-bromo-2-(bromomethyl)-1-(pentyloxy)benzene

• ChemBase ID: 270907
• Molecular Formular: C12H16Br2O
• Molecular Mass: 336.06284
• Monoisotopic Mass: 333.95678913
• SMILES: c1(c(ccc(c1)Br)OCCCCC)CBr
• Canonical SMILES: CCCCCOc1ccc(cc1CBr)Br
• InChI: InChI=1S/C12H16Br2O/c1-2-3-4-7-15-12-6-5-11(14)8-10(12)9-13/h5-6,8H,2-4,7,9H2,1H3
• InChIKey: KKPGDCKZGNUXSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-(bromomethyl)-1-(pentyloxy)benzene
• IUPAC Traditional name: 4-bromo-2-(bromomethyl)-1-(pentyloxy)benzene
• Synonyms: 4-bromo-2-(bromomethyl)-1-(pentyloxy)benzene

Database IDs

• MDL Number: MFCD11180444
• PubChem SID: 164326817
• PubChem CID: 43141605

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.125532
• LogD (pH = 7.4): 5.125532
• Log P: 5.125532
• Molar Refractivity: 71.469 cm^3
• Polarizability: 27.604488 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.962

Product Information

• Purity: 95%