3,4-dihydro-2H-1,4-benzoxazine hydrochloride

• ChemBase ID: 28613
• Molecular Formular: C8H10ClNO
• Molecular Mass: 171.6241
• Monoisotopic Mass: 171.04509163
• SMILES: N1c2c(OCC1)cccc2.Cl
• Canonical SMILES: C1CNc2c(O1)cccc2.Cl
• InChI: InChI=1S/C8H9NO.ClH/c1-2-4-8-7(3-1)9-5-6-10-8;/h1-4,9H,5-6H2;1H
• InChIKey: SEYXJSRNSAARCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dihydro-2H-1,4-benzoxazine hydrochloride
• IUPAC Traditional name: 3,4-dihydro-2H-1,4-benzoxazine hydrochloride
• Synonyms: 3,4-Dihydro-2H-1,4-benzoxazine hydrochloride

Database IDs

• CAS Number: 5735-53-5
• MDL Number: MFCD09026844
• PubChem SID: 160991920
• PubChem CID: 53302181

CALCULATED PROPERTIES

• Acid pKa: 19.211197
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0772715
• LogD (pH = 7.4): 1.1163065
• Log P: 1.1168277
• Molar Refractivity: 40.746 cm^3
• Polarizability: 15.097654 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false