[(4-bromobutoxy)methyl]benzene

• ChemBase ID: 147234
• Molecular Formular: C11H15BrO
• Molecular Mass: 243.1402
• Monoisotopic Mass: 242.0306271
• SMILES: c1ccc(cc1)COCCCCBr
• Canonical SMILES: BrCCCCOCc1ccccc1
• InChI: InChI=1S/C11H15BrO/c12-8-4-5-9-13-10-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2
• InChIKey: ZQRVGYAMRJVUAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-bromobutoxy)methyl]benzene
• IUPAC Traditional name: [(4-bromobutoxy)methyl]benzene
• Synonyms: Benzyl 4-bromobutyl ether; 苄基-4-溴丁醚

Database IDs

• CAS Number: 60789-54-0
• MDL Number: MFCD00155128
• PubChem SID: 162241425; 24869588
• PubChem CID: 4422181

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.27633
• LogD (pH = 7.4): 3.27633
• Log P: 3.27633
• Molar Refractivity: 59.4619 cm^3
• Polarizability: 22.845715 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 103-105 °C/0.3 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.275 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.529(lit.)

Safety Information

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

Product Information

• Purity: 90%
• Linear Formula: C6H5CH2O(CH2)4Br

DETAILS

Sigma Aldrich - 459704

Packaging
10 g in glass bottle