1-bromo-4-(heptyloxy)benzene

• ChemBase ID: 79437
• Molecular Formular: C13H19BrO
• Molecular Mass: 271.19336
• Monoisotopic Mass: 270.06192723
• SMILES: Brc1ccc(cc1)OCCCCCCC
• Canonical SMILES: CCCCCCCOc1ccc(cc1)Br
• InChI: InChI=1S/C13H19BrO/c1-2-3-4-5-6-11-15-13-9-7-12(14)8-10-13/h7-10H,2-6,11H2,1H3
• InChIKey: DSCVEUSJTAFLBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-4-(heptyloxy)benzene
• IUPAC Traditional name: 1-bromo-4-(heptyloxy)benzene
• Synonyms: 1-(4-bromophenoxy)heptane; 4-n-Heptyloxybromobenzene; 1-(4-Bromophenoxy)heptane; 1-Bromo-4-n-heptyloxybenzene; 4-正庚氧基溴苯

Database IDs

• CAS Number: 123732-04-7
• MDL Number: MFCD00173752
• PubChem SID: 162044200
• PubChem CID: 599102

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.2419324
• LogD (pH = 7.4): 5.2419324
• Log P: 5.2419324
• Molar Refractivity: 67.8206 cm^3
• Polarizability: 26.587753 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%