2-(6-chloro-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)acetic acid

• ChemBase ID: 57709
• Molecular Formular: C9H6ClNO4
• Molecular Mass: 227.60124
• Monoisotopic Mass: 226.99853536
• SMILES: n1(c(=O)oc2c1ccc(c2)Cl)CC(=O)O
• Canonical SMILES: OC(=O)Cn1c(=O)oc2c1ccc(c2)Cl
• InChI: InChI=1S/C9H6ClNO4/c10-5-1-2-6-7(3-5)15-9(14)11(6)4-8(12)13/h1-3H,4H2,(H,12,13)
• InChIKey: GZVFFZYANBZGHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-chloro-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)acetic acid
• IUPAC Traditional name: (6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetic acid
• Synonyms: (6-Chloro-2-oxo-1,3-benzoxazol-3(2H)-yl)acetic acid

Database IDs

• MDL Number: MFCD01831817
• PubChem SID: 162062472
• PubChem CID: 776366

CALCULATED PROPERTIES

• Acid pKa: 3.018586
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.167888
• LogD (pH = 7.4): -2.1946232
• Log P: 1.2777207
• Molar Refractivity: 50.2695 cm^3
• Polarizability: 19.581802 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false