4-(2-bromoethyl)oxane

• ChemBase ID: 101494
• Molecular Formular: C7H13BrO
• Molecular Mass: 193.08152
• Monoisotopic Mass: 192.01497704
• SMILES: O1CCC(CCBr)CC1
• Canonical SMILES: BrCCC1CCOCC1
• InChI: InChI=1S/C7H13BrO/c8-4-1-7-2-5-9-6-3-7/h7H,1-6H2
• InChIKey: WPDAWFCZGSQOPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-bromoethyl)oxane
• IUPAC Traditional name: 4-(2-bromoethyl)oxane
• Synonyms: 4-(2-bromoethyl)tetrahydropyran; 4-(2-Bromoethyl)-tetrahydropyran

Database IDs

• CAS Number: 4677-20-7
• MDL Number: MFCD09800414
• PubChem SID: 162087580
• PubChem CID: 22637012

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8099118
• LogD (pH = 7.4): 1.8099118
• Log P: 1.8099118
• Molar Refractivity: 42.2673 cm^3
• Polarizability: 16.339655 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%; 98%