2-(2-methoxy-5-nitrophenyl)acetic acid

• ChemBase ID: 118845
• Molecular Formular: C9H9NO5
• Molecular Mass: 211.17146
• Monoisotopic Mass: 211.04807239
• SMILES: [N+](=O)(c1cc(CC(=O)O)c(cc1)OC)[O-]
• Canonical SMILES: COc1ccc(cc1CC(=O)O)[N+](=O)[O-]
• InChI: InChI=1S/C9H9NO5/c1-15-8-3-2-7(10(13)14)4-6(8)5-9(11)12/h2-4H,5H2,1H3,(H,11,12)
• InChIKey: TZQZNDOEOCOJFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methoxy-5-nitrophenyl)acetic acid
• IUPAC Traditional name: (2-methoxy-5-nitrophenyl)acetic acid
• Synonyms: (2-methoxy-5-nitrophenyl)acetic acid; (2-Methoxy-5-nitrophenyl)acetic acid; (2-甲氧基-5-硝基苯基)乙酸

Database IDs

• CAS Number: 51073-04-2
• MDL Number: MFCD02664832
• PubChem SID: 162102831
• PubChem CID: 3519298

CALCULATED PROPERTIES

• Acid pKa: 2.9831238
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0846254
• LogD (pH = 7.4): -2.083254
• Log P: 1.393307
• Molar Refractivity: 51.1535 cm^3
• Polarizability: 19.050417 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
• Partition Coefficient: 1.597

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95+%; 97%