1-(2-bromoethoxy)-3-(trifluoromethyl)benzene

• ChemBase ID: 30508
• Molecular Formular: C9H8BrF3O
• Molecular Mass: 269.0584296
• Monoisotopic Mass: 267.97106154
• SMILES: c1(cc(OCCBr)ccc1)C(F)(F)F
• Canonical SMILES: BrCCOc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C9H8BrF3O/c10-4-5-14-8-3-1-2-7(6-8)9(11,12)13/h1-3,6H,4-5H2
• InChIKey: NZOCBKYAZHDTDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-bromoethoxy)-3-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-(2-bromoethoxy)-3-(trifluoromethyl)benzene
• Synonyms: 1-(2-Bromoethoxy)-3-(trifluoromethyl)benzene; 2-Bromo-3'-(trifluoromethyl)phenetole,1-(2-Bromoethoxy)-3-(trifluoromethyl)benzene; 3-(2-Bromoethoxy)benzotrifluoride

Database IDs

• CAS Number: 18800-39-0
• MDL Number: MFCD00215501
• PubChem SID: 160993815
• PubChem CID: 2773314

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5434082
• LogD (pH = 7.4): 3.5434082
• Log P: 3.5434082
• Molar Refractivity: 50.8217 cm^3
• Polarizability: 18.883307 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 116 - 118 °C @ 10mm Hg; 116-118°C/10mm

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%