1,2-oxazol-3-amine

• ChemBase ID: 63539
• Molecular Formular: C3H4N2O
• Molecular Mass: 84.07666
• Monoisotopic Mass: 84.03236276
• SMILES: c1(ccon1)N
• Canonical SMILES: Nc1ccon1
• InChI: InChI=1S/C3H4N2O/c4-3-1-2-6-5-3/h1-2H,(H2,4,5)
• InChIKey: RHFWLPWDOYJEAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-oxazol-3-amine
• IUPAC Traditional name: 1,2-oxazol-3-amine
• Synonyms: 3-Isoxazolamine; Isoxazol-3-amine; 1,2-Oxazol-3-amine; 3-Amino-1,2-oxazole; 3-Aminoisoxazole 95%; 3-Aminoisoxazole; 3-Amineisoxazole; 3-aminoisoxazole; 3-氨基异噁唑

Database IDs

• CAS Number: 1750-42-1
• MDL Number: MFCD00038814
• PubChem SID: 162029278; 24866558
• PubChem CID: 1810216

CALCULATED PROPERTIES

• Acid pKa: 17.544899
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.10328874
• LogD (pH = 7.4): 0.103322364
• Log P: 0.10332279
• Molar Refractivity: 22.5139 cm^3
• Polarizability: 7.511685 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 226-228 °C(lit.); 226-228°C
• Flash Point: >110°C; >113 °C; >235.4 °F
• Density: 1.138; 1.138 g/mL at 25 °C(lit.)
• Refractive Index: 1.5110; n20/D 1.511(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: >95%; 95%; 95+%; 98%
• Empirical Formula (Hill Notation): C3H4N2O

DETAILS

Sigma Aldrich - 424218

Packaging
5, 25 mL in glass bottle