2-(2-chloroethyl)-3-hydroxy-3,4-dihydro-2H-1,3-benzoxazin-4-one

• ChemBase ID: 82347
• Molecular Formular: C10H10ClNO3
• Molecular Mass: 227.6443
• Monoisotopic Mass: 227.03492087
• SMILES: N1(C(=O)c2ccccc2OC1CCCl)O
• Canonical SMILES: ClCCC1Oc2ccccc2C(=O)N1O
• InChI: InChI=1S/C10H10ClNO3/c11-6-5-9-12(14)10(13)7-3-1-2-4-8(7)15-9/h1-4,9,14H,5-6H2
• InChIKey: DPMAEXIEYHXXRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloroethyl)-3-hydroxy-3,4-dihydro-2H-1,3-benzoxazin-4-one
• IUPAC Traditional name: 2-(2-chloroethyl)-3-hydroxy-2H-1,3-benzoxazin-4-one
• Synonyms: 2-(2-chloroethyl)-3-hydroxy-3,4-dihydro-2H-1,3-benzoxazin-4-one

Database IDs

• CAS Number: 25206-44-4
• MDL Number: MFCD00122948
• PubChem SID: 162069466
• PubChem CID: 2778408

CALCULATED PROPERTIES

• Acid pKa: 7.6497993
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9728031
• LogD (pH = 7.4): 1.783033
• Log P: 1.9758552
• Molar Refractivity: 54.8246 cm^3
• Polarizability: 21.17494 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%