2-(1,3-benzoxazol-2-yl)acetic acid

• ChemBase ID: 74698
• Molecular Formular: C9H7NO3
• Molecular Mass: 177.15678
• Monoisotopic Mass: 177.04259309
• SMILES: n1c(oc2c1cccc2)CC(=O)O
• Canonical SMILES: OC(=O)Cc1nc2c(o1)cccc2
• InChI: InChI=1S/C9H7NO3/c11-9(12)5-8-10-6-3-1-2-4-7(6)13-8/h1-4H,5H2,(H,11,12)
• InChIKey: YMRAQUVISUIUNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,3-benzoxazol-2-yl)acetic acid
• IUPAC Traditional name: 1,3-benzoxazol-2-ylacetic acid
• Synonyms: 2-Acetyl-1,3-benzoxazole; (1,3-Benzoxazol-2-yl)acetic acid; Benzooxazol-2-yl-acetic acid; 2-(Benzo[d]oxazol-2-yl)acetic acid; 1,3-benzoxazol-2-ylacetic acid

Database IDs

• CAS Number: 78756-98-6
• MDL Number: MFCD04592073
• PubChem SID: 162039617
• PubChem CID: 954457

CALCULATED PROPERTIES

• Acid pKa: 4.262656
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.07555974
• LogD (pH = 7.4): -1.65472
• Log P: 1.3351586
• Molar Refractivity: 43.5079 cm^3
• Polarizability: 18.02673 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%; 96%