1-bromo-4-[(1s,4r)-4-pentylcyclohexyl]benzene

• ChemBase ID: 68941
• Molecular Formular: C17H25Br
• Molecular Mass: 309.2844
• Monoisotopic Mass: 308.1139628
• SMILES: c1(ccc(cc1)[C@H]1CC[C@@H](CC1)CCCCC)Br
• Canonical SMILES: CCCCC[C@@H]1CC[C@H](CC1)c1ccc(cc1)Br
• InChI: InChI=1S/C17H25Br/c1-2-3-4-5-14-6-8-15(9-7-14)16-10-12-17(18)13-11-16/h10-15H,2-9H2,1H3/t14-,15-
• InChIKey: QUWHOIKFJBTGHZ-SHTZXODSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-4-[(1s,4r)-4-pentylcyclohexyl]benzene
• IUPAC Traditional name: 1-bromo-4-[(1s,4r)-4-pentylcyclohexyl]benzene
• Synonyms: 1-Bromo-4-(trans-4-N-pentylcyclohexyl)benzene

Database IDs

• CAS Number: 79832-89-6
• MDL Number: MFCD00577359
• PubChem SID: 162034671
• PubChem CID: 3827903

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.9222813
• LogD (pH = 7.4): 6.9222813
• Log P: 6.9222813
• Molar Refractivity: 82.825 cm^3
• Polarizability: 32.429924 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%