tetrahydro-1H-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-ylmethanol

• ChemBase ID: 149799
• Molecular Formular: C6H11NO3
• Molecular Mass: 145.15644
• Monoisotopic Mass: 145.07389322
• SMILES: C1C2(COCN2CO1)CO
• Canonical SMILES: OCC12COCN2COC1
• InChI: InChI=1S/C6H11NO3/c8-1-6-2-9-4-7(6)5-10-3-6/h8H,1-5H2
• InChIKey: BFHKYHMIVDBCPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tetrahydro-1H-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-ylmethanol
• IUPAC Traditional name: tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-ylmethanol
• Synonyms: 1-Aza-3,7-dioxabicyclo[3.3.0]octane-5-methanol solution; 1H,3H,5H-噁唑并[3,4-C]噁唑-7A(7H)甲醇 溶液

Database IDs

• CAS Number: 6542-37-6
• EC Number: 229-457-6
• MDL Number: MFCD00191761
• PubChem SID: 24866181; 162243961
• PubChem CID: 62612

CALCULATED PROPERTIES

• Acid pKa: 14.619812
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.73466855
• LogD (pH = 7.4): -0.7332144
• Log P: -0.7331958
• Molar Refractivity: 33.6082 cm^3
• Polarizability: 13.932784 Å^3
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 113 °C; 235 °F
• Density: 1.125 g/mL at 25 °C
• Refractive Index: n20/D 1.424

Safety Information

• RTECS: RQ5833050
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36

Product Information

• Concentration: 55 wt. % in H2O
• Empirical Formula (Hill Notation): C6H11NO3

DETAILS

Sigma Aldrich - 417807

Packaging
250 mL in glass bottle