ethyl 6-chloro-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate

• ChemBase ID: 41935
• Molecular Formular: C11H12ClNO3
• Molecular Mass: 241.67088
• Monoisotopic Mass: 241.05057093
• SMILES: C1(Oc2c(NC1)cc(cc2)Cl)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1CNc2c(O1)ccc(c2)Cl
• InChI: InChI=1S/C11H12ClNO3/c1-2-15-11(14)10-6-13-8-5-7(12)3-4-9(8)16-10/h3-5,10,13H,2,6H2,1H3
• InChIKey: YQUPYAAIKGIVAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-chloro-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate
• IUPAC Traditional name: ethyl 6-chloro-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate
• Synonyms: Ethyl 6-chloro-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate

Database IDs

• CAS Number: 68281-43-6
• MDL Number: MFCD05256189
• PubChem SID: 162046698
• PubChem CID: 3822578

CALCULATED PROPERTIES

• Acid pKa: 17.232008
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.909466
• LogD (pH = 7.4): 1.9134629
• Log P: 1.913514
• Molar Refractivity: 60.8984 cm^3
• Polarizability: 23.3188 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84 - 85 °C; 84-85°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%