1-bromo-4-heptylbenzene

• ChemBase ID: 79455
• Molecular Formular: C13H19Br
• Molecular Mass: 255.19396
• Monoisotopic Mass: 254.06701261
• SMILES: Brc1ccc(cc1)CCCCCCC
• Canonical SMILES: CCCCCCCc1ccc(cc1)Br
• InChI: InChI=1S/C13H19Br/c1-2-3-4-5-6-7-12-8-10-13(14)11-9-12/h8-11H,2-7H2,1H3
• InChIKey: YHKMTIJHJWYYAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-4-heptylbenzene
• IUPAC Traditional name: 1-bromo-4-heptylbenzene
• Synonyms: 1-(4-bromophenyl)heptane; 4-n-Heptylbromobenzene; 1-Bromo-4-n-heptylbenzene; 1-溴-4-正庚基苯

Database IDs

• CAS Number: 76287-49-5
• MDL Number: MFCD00061115
• PubChem SID: 162044218
• PubChem CID: 2775100

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.922832
• LogD (pH = 7.4): 5.922832
• Log P: 5.922832
• Molar Refractivity: 66.328 cm^3
• Polarizability: 25.805 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• TSCA Listed: 是

Product Information

• Purity: 97%