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

• ChemBase ID: 39848
• Molecular Formular: C9H7NO3
• Molecular Mass: 177.15678
• Monoisotopic Mass: 177.04259309
• SMILES: n1c(CC(=O)O)c2c(o1)cccc2
• Canonical SMILES: OC(=O)Cc1noc2c1cccc2
• InChI: InChI=1S/C9H7NO3/c11-9(12)5-7-6-3-1-2-4-8(6)13-10-7/h1-4H,5H2,(H,11,12)
• InChIKey: BVSIAYQIMUUCRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,2-benzoxazol-3-yl)acetic acid
• IUPAC Traditional name: 1,2-benzoxazol-3-ylacetic acid
• Synonyms: 2-(1,2-Benzisoxazol-3-yl)acetic acid; 3-(Carboxymethyl)-1,2-benzisoxazole; (1,2-Benzisoxazol-3-yl)acetic acid 97%; 1,2-benzisoxazol-3-ylacetic acid

Database IDs

• CAS Number: 4865-84-3
• MDL Number: MFCD02180388
• PubChem SID: 161003155
• PubChem CID: 301729

CALCULATED PROPERTIES

• Acid pKa: 4.3886123
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.23816651
• LogD (pH = 7.4): -1.5164882
• Log P: 1.3802677
• Molar Refractivity: 44.7633 cm^3
• Polarizability: 18.03338 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122 - 124°C; 123-126°C; 130 - 133 °C; 130-133°C
• Hydrophobicity(logP): 0.777

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 97%; 98%