1-bromo-4-pentylbenzene

• ChemBase ID: 8786
• Molecular Formular: C11H15Br
• Molecular Mass: 227.1408
• Monoisotopic Mass: 226.03571248
• SMILES: c1(Br)ccc(CCCCC)cc1
• Canonical SMILES: CCCCCc1ccc(cc1)Br
• InChI: InChI=1S/C11H15Br/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9H,2-5H2,1H3
• InChIKey: SGCJPYYTVBHQGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-4-pentylbenzene
• IUPAC Traditional name: 1-bromo-4-pentylbenzene
• Synonyms: 4-Bromopentylbenzene; 1-Bromo-4-pentylbenzene; 1-Bromo-4-pentylbenzene; 4-Pentylbromobenzene; 1-n-Amyl-4-bromobenzene; 4-n-Pentylbromobenzene; 1-Bromo-4-n-pentylbenzene; 1-溴-4-戊基苯; 对戊基溴苯; 1-溴-4-正戊基苯

Database IDs

• CAS Number: 51554-95-1
• MDL Number: MFCD00061113
• PubChem SID: 160972093; 24883454
• PubChem CID: 2735599

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.0336943
• LogD (pH = 7.4): 5.0336943
• Log P: 5.0336943
• Molar Refractivity: 57.126 cm^3
• Polarizability: 22.1377 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 203-204 °C(lit.); 89°C/1mm
• Flash Point: 190.4 °F; 88 °C
• Density: 1.20; 1.272 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5260(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant
• German water hazard class: 3
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H227; H319-H413
• GHS Precautionary statements: P210-P280-P370+P378A-P403+P235-P501A; P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 97%; 98%
• Linear Formula: CH3(CH2)4C6H4Br

DETAILS

Sigma Aldrich - 646350

Packaging
1, 5 g in glass bottle