oxetan-3-ylmethanamine

• ChemBase ID: 61774
• Molecular Formular: C4H9NO
• Molecular Mass: 87.12036
• Monoisotopic Mass: 87.06841391
• SMILES: C(N)C1COC1
• Canonical SMILES: NCC1COC1
• InChI: InChI=1S/C4H9NO/c5-1-4-2-6-3-4/h4H,1-3,5H2
• InChIKey: KTHZBRAXOLUNBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: oxetan-3-ylmethanamine; (oxetan-3-yl)methanamine
• IUPAC Traditional name: oxetan-3-ylmethanamine
• Synonyms: 3-Aminomethyl-oxetane; Oxetan-3-ylmethanamine; N-Methyl-3-oxetanamine; 3-(Methylamino)oxetane

Database IDs

• CAS Number: 6246/5/5; 6246-05-5; 952182-03-5
• MDL Number: MFCD12547197; MFCD08544349
• PubChem SID: 162027515
• PubChem CID: 46840007

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.8112361
• LogD (pH = 7.4): -3.3139381
• Log P: -0.7901735
• Molar Refractivity: 23.5507 cm^3
• Polarizability: 9.589044 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 40°C(104°F)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• UN Number: UN1993
• Hazard Class: 3
• Packing Group: III
• Risk Statements: 10-36/37/38
• Safety Statements: 23-26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS02; GHS07
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A

Product Information

• Purity: >90%; 95%; 95+%; 98%