1-bromo-4-hexylbenzene

• ChemBase ID: 79456
• Molecular Formular: C12H17Br
• Molecular Mass: 241.16738
• Monoisotopic Mass: 240.05136254
• SMILES: Brc1ccc(cc1)CCCCCC
• Canonical SMILES: CCCCCCc1ccc(cc1)Br
• InChI: InChI=1S/C12H17Br/c1-2-3-4-5-6-11-7-9-12(13)10-8-11/h7-10H,2-6H2,1H3
• InChIKey: MXHOLIARBWJKCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-4-hexylbenzene
• IUPAC Traditional name: 1-bromo-4-hexylbenzene
• Synonyms: 1-(4-Bromophenyl)hexane; 1-Bromo-4-(hex-1-yl)benzene; 4-(Hex-1-yl)bromobenzene; 1-(4-bromophenyl)hexane; 4-n-Hexylbromobenzene; 1-Bromo-4-n-hexylbenzene; 1-溴-4-正己基苯

Database IDs

• CAS Number: 23703-22-2
• MDL Number: MFCD00061114
• PubChem SID: 162044219
• PubChem CID: 598186

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.4782634
• LogD (pH = 7.4): 5.4782634
• Log P: 5.4782634
• Molar Refractivity: 61.727 cm^3
• Polarizability: 23.970486 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 145°C/0.75mm; 280°C
• Flash Point: >120°C(248°F)
• Density: 1.179; 1.18
• Refractive Index: 1.5213

Safety Information

• Storage Warning: Irritant/Light Sensitive
• TSCA Listed: 否

Product Information

• Purity: 97%