oxolan-3-amine

• ChemBase ID: 55073
• Molecular Formular: C4H9NO
• Molecular Mass: 87.12036
• Monoisotopic Mass: 87.06841391
• SMILES: C1CC(CO1)N
• Canonical SMILES: NC1COCC1
• InChI: InChI=1S/C4H9NO/c5-4-1-2-6-3-4/h4H,1-3,5H2
• InChIKey: MIPHRQMEIYLZFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: oxolan-3-amine
• IUPAC Traditional name: oxolan-3-amine
• Synonyms: oxolan-3-amine; Tetrahydrofuran-3-amine; 3-Aminotetrahydrofuran; tetrahydrofuran-3-amine; Tetrahydrofuran-3-amine hydrochloride

Database IDs

• CAS Number: 88675-24-5
• MDL Number: MFCD06738925; MFCD07778394
• PubChem SID: 162059836
• PubChem CID: 3365553

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.7259088
• LogD (pH = 7.4): -2.9165251
• Log P: -0.7242325
• Molar Refractivity: 23.5289 cm^3
• Polarizability: 9.589044 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 118.4 °F; 48 °C
• Density: 1.012 g/mL at 25 °C
• Refractive Index: n20/D 1.458
• Hydrophobicity(logP): -0.704

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 10-22-37/38-41
• Safety Statements: 26-39
• TSCA Listed: false
• GHS Pictograms: GHS02; GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H302-H315-H318
• GHS Precautionary statements: P280-P305 + P351 + P338

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C4H9NO

DETAILS

Sigma Aldrich - 737038

Packaging
250 mg in glass bottle