2-(3-nitrophenyl)acetic acid

• ChemBase ID: 5819
• Molecular Formular: C8H7NO4
• Molecular Mass: 181.14548
• Monoisotopic Mass: 181.03750771
• SMILES: C(=O)(Cc1cc([N+](=O)[O-])ccc1)O
• Canonical SMILES: OC(=O)Cc1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C8H7NO4/c10-8(11)5-6-2-1-3-7(4-6)9(12)13/h1-4H,5H2,(H,10,11)
• InChIKey: WUKHOVCMWXMOOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-nitrophenyl)acetic acid
• IUPAC Traditional name: M-nitrophenylacetic acid; 2-(3-nitrophenyl)acetic acid
• Synonyms: 3-Nitrophenylacetic acid; 2-(3-NITROPHENYL)ACETIC ACID; (3-Nitrophenyl)acetic acid; [3-Nitrophenyl]acetic acid; m-NITROPHENYLACETIC ACID; 3-Nitrophenylacetic acid; 3-Nitro-benzeneacetic Acid; (m-Nitrophenyl)acetic Acid; 3-Nitrobenzeneacetic Acid; 3-Nitrophenylacetic Acid; NSC 93911; 3-硝基苯乙酸

Database IDs

• CAS Number: 1877-73-2
• EC Number: 217-512-7
• MDL Number: MFCD00007278
• Beilstein Number: 2050088
• PubChem SID: 160969246; 99444664; 24846614
• PubChem CID: 15876

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2415166
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6872253
• LogD (pH = 7.4): -1.8868684
• Log P: 1.5509783
• Molar Refractivity: 43.6861 cm^3
• Polarizability: 16.49076 Å^3
• Polar Surface Area: 80.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.68
• LOG S: -2.36
• Solubility (Water): 7.96e-01 g/l

PROPERTIES

Physical Property

• Apperance: Pale Orange Solid
• Melting Point: 106-108°C; 117 - 120°C; 117-120 °C; 117-120 °C(lit.); 117-120°C
• Hydrophobicity(logP): 1.157

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: IRRITANT
• RTECS: AJ1129900
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• 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% (T); 95%; 95+%; 98%; 99%
• Grade: purum
• Linear Formula: O2NC6H4CH2CO2H

DETAILS

MP Biomedicals - 02155896

Yellow crystals.

DrugBank - DB08193

Drug information: experimental

Sigma Aldrich - 103608

Packaging
1, 5, 10 g in glass bottle

Toronto Research Chemicals - N502225

A useful synthetic intermediate.

REFERENCES

• Strazzolini, P., et al.: J. Org. Chem., 63, 952 (1998)