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

• ChemBase ID: 77606
• Molecular Formular: C8H9NO
• Molecular Mass: 135.16316
• Monoisotopic Mass: 135.06841391
• SMILES: N1c2c(cccc2)OCC1
• Canonical SMILES: C1CNc2c(O1)cccc2
• InChI: InChI=1S/C8H9NO/c1-2-4-8-7(3-1)9-5-6-10-8/h1-4,9H,5-6H2
• InChIKey: YRLORWPBJZEGBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 5735-53-5
• MDL Number: MFCD02181098
• PubChem SID: 162042478
• PubChem CID: 585096

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

Physical Property

• Boiling Point: 85 °C @ 1 mBar; 85°C/1mm; 85°C/1mm
• Hydrophobicity(logP): 1.66

Safety Information

• Storage Condition: Store under N2
• Storage Warning: Irritant/Keep Cold/Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: >95%; 95%; 97%; 98%