1-bromo-4-butylbenzene

• ChemBase ID: 6800
• Molecular Formular: C10H13Br
• Molecular Mass: 213.11422
• Monoisotopic Mass: 212.02006242
• SMILES: c1c(ccc(c1)Br)CCCC
• Canonical SMILES: CCCCc1ccc(cc1)Br
• InChI: InChI=1S/C10H13Br/c1-2-3-4-9-5-7-10(11)8-6-9/h5-8H,2-4H2,1H3
• InChIKey: BRGVKVZXDWGJBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-4-butylbenzene
• IUPAC Traditional name: 1-bromo-4-butylbenzene
• Synonyms: 1-Bromo-4-(n-butyl)benzene; 1-Bromo-4-(but-1-yl)benzene; 1-(4-Bromophenyl)butane; 4-(But-1-yl)bromobenzene; 1-Bromo-4-butylbenzene; 4-Bromo-n-butylbenzene; 4-n-Butylbromobenzene; 1-Bromo-4-n-butylbenzene; 1-Bromo-4-butylbenzene; 1-溴-4-丁基苯; 1-溴-4-n-丁基苯

Database IDs

• CAS Number: 41492-05-1
• MDL Number: MFCD00040934
• Beilstein Number: 2080263
• PubChem SID: 24860344; 160970107
• PubChem CID: 521059

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.5891256
• LogD (pH = 7.4): 4.5891256
• Log P: 4.5891256
• Molar Refractivity: 52.525 cm^3
• Polarizability: 20.307026 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 125°C/20mm; 242°C
• Flash Point: 108 °C; 108°C(226°F); 226.4 °F
• Density: 1.208; 1.208 g/mL at 25 °C(lit.); 1.21
• Refractive Index: 1.5300; n20/D 1.53(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%; 98%
• Linear Formula: CH3(CH2)3C6H4Br

DETAILS

Sigma Aldrich - 335762

Packaging
25, 100 g in glass bottle

REFERENCES

• The coupling reaction of aryl bromides with secondary amines, catalyzed by Pd complexes of Tri(o-tolyl)phosphine, A12093, is exemplified by reactions of this bromide with piperidine, diethylamine, etc., in the presence of a strong base e.g. LiHMDS: Tetrahedron Lett., 36, 3609 (1995).