3-(3-nitrophenoxy)azetidine hydrochloride

• ChemBase ID: 69013
• Molecular Formular: C9H11ClN2O3
• Molecular Mass: 230.64824
• Monoisotopic Mass: 230.0458199
• SMILES: N1CC(C1)Oc1cc(ccc1)[N+](=O)[O-].Cl
• Canonical SMILES: [O-][N+](=O)c1cccc(c1)OC1CNC1.Cl
• InChI: InChI=1S/C9H10N2O3.ClH/c12-11(13)7-2-1-3-8(4-7)14-9-5-10-6-9;/h1-4,9-10H,5-6H2;1H
• InChIKey: BFAQZXWPBYVTJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-nitrophenoxy)azetidine hydrochloride
• IUPAC Traditional name: 3-(3-nitrophenoxy)azetidine hydrochloride
• Synonyms: 3-(3-Nitrophenoxy)azetidine hydrochloride

Database IDs

• CAS Number: 1373253-27-0
• MDL Number: MFCD20230523
• PubChem SID: 162103486
• PubChem CID: 56965730

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5388132
• LogD (pH = 7.4): 0.12817048
• Log P: 1.2793975
• Molar Refractivity: 49.2673 cm^3
• Polarizability: 19.22251 Å^3
• Polar Surface Area: 64.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%