3,4-dihydro-2H-1,4-benzoxazin-6-ylmethanol

• ChemBase ID: 43479
• Molecular Formular: C9H11NO2
• Molecular Mass: 165.18914
• Monoisotopic Mass: 165.0789786
• SMILES: c12NCCOc1ccc(c2)CO
• Canonical SMILES: OCc1ccc2c(c1)NCCO2
• InChI: InChI=1S/C9H11NO2/c11-6-7-1-2-9-8(5-7)10-3-4-12-9/h1-2,5,10-11H,3-4,6H2
• InChIKey: CEGQHVBQSZACAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dihydro-2H-1,4-benzoxazin-6-ylmethanol
• IUPAC Traditional name: 3,4-dihydro-2H-1,4-benzoxazin-6-ylmethanol
• Synonyms: 3,4-Dihydro-2H-1,4-benzoxazin-6-ylmethanol

Database IDs

• CAS Number: 915160-96-2
• MDL Number: MFCD11848182
• PubChem SID: 162048242
• PubChem CID: 12000271

CALCULATED PROPERTIES

• Acid pKa: 15.1092
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.32393283
• LogD (pH = 7.4): 0.34914678
• Log P: 0.34947798
• Molar Refractivity: 47.5619 cm^3
• Polarizability: 17.557192 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%