1-bromo-4-nonylbenzene

• ChemBase ID: 296388
• Molecular Formular: C15H23Br
• Molecular Mass: 283.24712
• Monoisotopic Mass: 282.09831274
• SMILES: CCCCCCCCCc1ccc(cc1)Br
• Canonical SMILES: CCCCCCCCCc1ccc(cc1)Br
• InChI: InChI=1S/C15H23Br/c1-2-3-4-5-6-7-8-9-14-10-12-15(16)13-11-14/h10-13H,2-9H2,1H3
• InChIKey: LVCWOFRWEVUMNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-4-nonylbenzene
• IUPAC Traditional name: 1-bromo-4-nonylbenzene
• Synonyms: 4-n-Nonylbromobenzene; 4-Nonylphenyl bromide; 1-Bromo-4-n-nonylbenzene; 1-溴-4-正-壬基苯

Database IDs

• CAS Number: 51554-94-0
• MDL Number: MFCD00061116
• PubChem SID: 180681919
• PubChem CID: 12603095

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.8119693
• LogD (pH = 7.4): 6.8119693
• Log P: 6.8119693
• Molar Refractivity: 75.53 cm^3
• Polarizability: 29.47809 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 107°C/0.2mm
• Flash Point: >120°C(248°F)
• Density: 1.115
• Refractive Index: 1.509

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P280-P305+P351+P338-P302+P352-P321-P362-P332+P313

Product Information

• Purity: 98%