3-[(3-bromophenyl)methoxy]azetidine

• ChemBase ID: 46093
• Molecular Formular: C10H12BrNO
• Molecular Mass: 242.11238
• Monoisotopic Mass: 241.01022601
• SMILES: N1CC(OCc2cc(Br)ccc2)C1
• Canonical SMILES: Brc1cccc(c1)COC1CNC1
• InChI: InChI=1S/C10H12BrNO/c11-9-3-1-2-8(4-9)7-13-10-5-12-6-10/h1-4,10,12H,5-7H2
• InChIKey: CSJNJFPKQSDBCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-bromophenyl)methoxy]azetidine
• IUPAC Traditional name: 3-[(3-bromophenyl)methoxy]azetidine
• Synonyms: 3-[(3-Bromobenzyl)oxy]azetidine

Database IDs

• MDL Number: MFCD11874665
• PubChem SID: 162050856
• PubChem CID: 53409413

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.81302387
• LogD (pH = 7.4): 0.7599509
• Log P: 2.141614
• Molar Refractivity: 55.6735 cm^3
• Polarizability: 21.93614 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false