2-(4,5-dimethoxy-2-nitrophenyl)acetic acid

• ChemBase ID: 28413
• Molecular Formular: C10H11NO6
• Molecular Mass: 241.19744
• Monoisotopic Mass: 241.05863708
• SMILES: [N+](=O)(c1c(cc(c(c1)OC)OC)CC(=O)O)[O-]
• Canonical SMILES: COc1cc(CC(=O)O)c(cc1OC)[N+](=O)[O-]
• InChI: InChI=1S/C10H11NO6/c1-16-8-3-6(4-10(12)13)7(11(14)15)5-9(8)17-2/h3,5H,4H2,1-2H3,(H,12,13)
• InChIKey: WJPMJFUEMVXUCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4,5-dimethoxy-2-nitrophenyl)acetic acid
• IUPAC Traditional name: (4,5-dimethoxy-2-nitrophenyl)acetic acid
• Synonyms: 2-Nitrohomoveratric acid; 4,5-Dimethoxy-2-nitrophenylacetic acid; 2-(4,5-dimethoxy-2-nitrophenyl)acetic acid; (4,5-Dimethoxy-2-nitrophenyl)acetic acid; 4,5-DIMETHOXY-2-NITROPHENYLACETIC ACID; 4,5-二甲氧基-2-硝基苯乙酸

Database IDs

• CAS Number: 73357-18-3
• MDL Number: MFCD00118466
• PubChem SID: 160991720
• PubChem CID: 270941

CALCULATED PROPERTIES

• Acid pKa: 3.0751536
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.1579833
• LogD (pH = 7.4): -2.2293253
• Log P: 1.2356358
• Molar Refractivity: 56.6125 cm^3
• Polarizability: 21.613632 Å^3
• Polar Surface Area: 98.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 206-208°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 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%; 98%