[(2-bromoethoxy)methyl]benzene

• ChemBase ID: 146909
• Molecular Formular: C9H11BrO
• Molecular Mass: 215.08704
• Monoisotopic Mass: 213.99932697
• SMILES: c1ccc(cc1)COCCBr
• Canonical SMILES: BrCCOCc1ccccc1
• InChI: InChI=1S/C9H11BrO/c10-6-7-11-8-9-4-2-1-3-5-9/h1-5H,6-8H2
• InChIKey: FWOHDAGPWDEWIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-bromoethoxy)methyl]benzene
• IUPAC Traditional name: [(2-bromoethoxy)methyl]benzene
• Synonyms: Benzyl 2-bromoethyl ether; ((2-Bromoethoxy)methyl)benzene; BENZYL 2-BROMOETHYL ETHER; 苄基 2-溴乙基醚

Database IDs

• CAS Number: 1462-37-9
• MDL Number: MFCD01321307
• PubChem SID: 24871057; 162241101
• PubChem CID: 73833

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6990077
• LogD (pH = 7.4): 2.6990077
• Log P: 2.6990077
• Molar Refractivity: 49.9519 cm^3
• Polarizability: 19.201086 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 254 °C(lit.)
• Flash Point: >113 °C; >235.4 °F
• Density: 1.36 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.541(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%
• Linear Formula: C6H5CH2OCH2CH2Br

DETAILS

Sigma Aldrich - 474819

Application
Alkylation reagent for synthesis of a macrocyclic antifungal antibiotic.1
Building block used to prepare a copper phthalocyanine discotic liquid crystal.
Packaging
1, 10 g in glass bottle