2-(5-chloro-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)acetic acid

• ChemBase ID: 18413
• Molecular Formular: C9H6ClNO4
• Molecular Mass: 227.60124
• Monoisotopic Mass: 226.99853536
• SMILES: n1(c(=O)oc2c1cc(cc2)Cl)CC(=O)O
• Canonical SMILES: OC(=O)Cn1c(=O)oc2c1cc(Cl)cc2
• InChI: InChI=1S/C9H6ClNO4/c10-5-1-2-7-6(3-5)11(4-8(12)13)9(14)15-7/h1-3H,4H2,(H,12,13)
• InChIKey: HAUYIEZNIDPDKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-chloro-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)acetic acid
• IUPAC Traditional name: (5-chloro-2-oxo-1,3-benzoxazol-3-yl)acetic acid
• Synonyms: (5-Chloro-2-oxo-benzooxazol-3-yl)-acetic acid

Database IDs

• MDL Number: MFCD03030051
• PubChem SID: 160981720
• PubChem CID: 3921330

CALCULATED PROPERTIES

• Acid pKa: 3.0191965
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1673294
• LogD (pH = 7.4): -2.1945481
• Log P: 1.2777207
• Molar Refractivity: 50.2695 cm^3
• Polarizability: 19.578505 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