4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethanol

• ChemBase ID: 51095
• Molecular Formular: C8H11NO2
• Molecular Mass: 153.17844
• Monoisotopic Mass: 153.0789786
• SMILES: n1c(c2c(o1)CCCC2)CO
• Canonical SMILES: OCc1noc2c1CCCC2
• InChI: InChI=1S/C8H11NO2/c10-5-7-6-3-1-2-4-8(6)11-9-7/h10H,1-5H2
• InChIKey: CYPCPJLLNKCLRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethanol
• IUPAC Traditional name: 4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethanol
• Synonyms: 4,5,6,7-Tetrahydro-1,2-benzisoxazol-3-ylmethanol

Database IDs

• CAS Number: 893638-91-0
• MDL Number: MFCD08701254
• PubChem SID: 162055858
• PubChem CID: 23006254

CALCULATED PROPERTIES

• Acid pKa: 13.733643
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8682606
• LogD (pH = 7.4): 0.868261
• Log P: 0.8682612
• Molar Refractivity: 41.3074 cm^3
• Polarizability: 15.2871895 Å^3
• Polar Surface Area: 46.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false