6-chloro-1,3-benzoxazole-2-carboxylic acid

• ChemBase ID: 803326
• Molecular Formular: C8H4ClNO3
• Molecular Mass: 197.57526
• Monoisotopic Mass: 196.98797067
• SMILES: c12oc(nc1ccc(c2)Cl)C(=O)O
• Canonical SMILES: Clc1ccc2c(c1)oc(n2)C(=O)O
• InChI: InChI=1S/C8H4ClNO3/c9-4-1-2-5-6(3-4)13-7(10-5)8(11)12/h1-3H,(H,11,12)
• InChIKey: DRNSQCFYPBFQNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-1,3-benzoxazole-2-carboxylic acid
• IUPAC Traditional name: 6-chloro-1,3-benzoxazole-2-carboxylic acid
• Synonyms: 6-CHLORO-1,3-BENZOXAZOLE-2-CARBOXYLIC ACID

Database IDs

• CAS Number: 944907-29-3

CALCULATED PROPERTIES

• Acid pKa: 2.6834002
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.78134924
• LogD (pH = 7.4): -1.5430927
• Log P: 1.9590379
• Molar Refractivity: 44.2613 cm^3
• Polarizability: 18.117603 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%