[(3-bromopropoxy)methyl]benzene

• ChemBase ID: 69993
• Molecular Formular: C10H13BrO
• Molecular Mass: 229.11362
• Monoisotopic Mass: 228.01497704
• SMILES: O(CCCBr)Cc1ccccc1
• Canonical SMILES: BrCCCOCc1ccccc1
• InChI: InChI=1S/C10H13BrO/c11-7-4-8-12-9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2
• InChIKey: PSUXTZLDBVEZTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3-bromopropoxy)methyl]benzene
• IUPAC Traditional name: [(3-bromopropoxy)methyl]benzene
• Synonyms: Benzyl 3-bromopropyl ether; Benzyl (3-bromoprop-1-yl) ether; [(3-Bromopropoxy)methyl]benzene; Benzyl 3-bromopropyl ether; 苄基-3-溴丙醚

Database IDs

• CAS Number: 54314-84-0
• MDL Number: MFCD00134570
• PubChem SID: 24863860; 162035718
• PubChem CID: 2776064

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7589674
• LogD (pH = 7.4): 2.7589674
• Log P: 2.7589674
• Molar Refractivity: 54.8173 cm^3
• Polarizability: 21.021193 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 130-132 °C/8 mmHg(lit.); 130-132°C/8mm
• Flash Point: 113 °C; 113°C; 235.4 °F
• Density: 1.298; 1.298 g/mL at 25 °C(lit.)
• Refractive Index: 1.531; n20/D 1.531(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• TSCA Listed: false
• 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: 95+%; 97%; 98%
• Linear Formula: C6H5CH2O(CH2)3Br

DETAILS

Sigma Aldrich - 382043

Application
Effectively used in the total synthesis of zincophorin1 and (+)-anatoxin-a.2
Packaging
1, 10 g in glass bottle