2-(4-nitrophenyl)acetic acid

• ChemBase ID: 4982
• Molecular Formular: C8H7NO4
• Molecular Mass: 181.14548
• Monoisotopic Mass: 181.03750771
• SMILES: C(=O)(Cc1ccc([N+](=O)[O-])cc1)O
• Canonical SMILES: OC(=O)Cc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C8H7NO4/c10-8(11)5-6-1-3-7(4-2-6)9(12)13/h1-4H,5H2,(H,10,11)
• InChIKey: YBADLXQNJCMBKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-nitrophenyl)acetic acid
• IUPAC Traditional name: P-nitrophenylacetic acid; 2-(4-nitrophenyl)acetic acid
• Synonyms: 2-(4-NITROPHENYL)ACETIC ACID; 4-Nitrophenylacetic acid; 4-Nitrophenylacetic acid 98%; [4-Nitrophenyl]acetic acid; p-NITROPHENYLACETIC ACID; 4-Nitrophenylacetic acid; 4-硝基苯乙酸

Database IDs

• CAS Number: 104-03-0
• EC Number: 203-168-5
• MDL Number: MFCD00007383
• Beilstein Number: 1911801
• Merck Index: 146622
• PubChem SID: 99443802; 24897546; 160968414
• PubChem CID: 4661

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2409956
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.68771696
• LogD (pH = 7.4): -1.8869674
• Log P: 1.5509783
• Molar Refractivity: 43.6861 cm^3
• Polarizability: 16.49072 Å^3
• Polar Surface Area: 80.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.72
• LOG S: -2.36
• Solubility (Water): 7.91e-01 g/l

PROPERTIES

Physical Property

• Melting Point: 150-155 °C; 150-155 °C(lit.); 152-156°C; 154-155°C

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: Irritant
• RTECS: AJ1130010
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (GC); 90%; 97%; 98%; 99%
• Grade: purum; ReagentPlus®
• Linear Formula: O2NC6H4CH2CO2H

DETAILS

MP Biomedicals - 05216987

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02155897

([4-Nitrophenyl]acetic acid) Light yellow crystals.

DrugBank - DB07331

Drug information: experimental

Sigma Aldrich - N20204

Packaging
25, 100, 500 g in poly bottle
Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC