2-(3-nitrophenoxy)acetic acid

• ChemBase ID: 255710
• Molecular Formular: C8H7NO5
• Molecular Mass: 197.14488
• Monoisotopic Mass: 197.03242233
• SMILES: [N+](=O)(c1cc(OCC(=O)O)ccc1)[O-]
• Canonical SMILES: OC(=O)COc1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C8H7NO5/c10-8(11)5-14-7-3-1-2-6(4-7)9(12)13/h1-4H,5H2,(H,10,11)
• InChIKey: BNRRQAASFDGMMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-nitrophenoxy)acetic acid
• IUPAC Traditional name: M-nitrophenoxyacetic acid
• Synonyms: (3-nitrophenoxy)acetic acid

Database IDs

• CAS Number: 1878-88-2
• MDL Number: MFCD00059826
• PubChem SID: 164311620
• PubChem CID: 74656

CALCULATED PROPERTIES

• Acid pKa: 2.5121248
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6450839
• LogD (pH = 7.4): -2.277309
• Log P: 1.2335421
• Molar Refractivity: 45.9305 cm^3
• Polarizability: 17.2427 Å^3
• Polar Surface Area: 92.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153 - 155°C
• Hydrophobicity(logP): 1.393

Product Information

• Purity: 95%