2-(2-nitrophenyl)acetic acid

• ChemBase ID: 53532
• Molecular Formular: C8H7NO4
• Molecular Mass: 181.14548
• Monoisotopic Mass: 181.03750771
• SMILES: [N+](=O)(c1c(CC(=O)O)cccc1)[O-]
• Canonical SMILES: OC(=O)Cc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C8H7NO4/c10-8(11)5-6-3-1-2-4-7(6)9(12)13/h1-4H,5H2,(H,10,11)
• InChIKey: WMUZDBZPDLHUMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-nitrophenyl)acetic acid
• IUPAC Traditional name: (2-nitrophenyl)acetic acid
• Synonyms: 2-Nitro phenylacetic Acid; o-NITROPHENYLACETIC ACID; 2-Nitrophenylacetic acid; (2-Nitrophenyl)acetic acid; 2-(2-nitrophenyl)acetic acid; 2-Nitrophenylacetic acid; 2-硝基苯乙酸; 2-硝基苯基乙酸

Database IDs

• CAS Number: 3740-52-1
• EC Number: 223-128-0
• MDL Number: MFCD00007190
• Beilstein Number: 1959243
• PubChem SID: 24847953; 24886476; 162058295
• PubChem CID: 77337

CALCULATED PROPERTIES

• Acid pKa: 3.2427726
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.68604
• LogD (pH = 7.4): -1.8866292
• Log P: 1.5509783
• Molar Refractivity: 43.6861 cm^3
• Polarizability: 16.491026 Å^3
• Polar Surface Area: 80.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137-140 °C(lit.); 137-142°C; 138-142 °C; 139-142°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• RTECS: AJ1130000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; 36/37/38-68
• Safety Statements: 26-36; 26-36/37
• TSCA Listed: false; 是
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H341-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280H-P305+P351+P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97.0% (T); 97%; 98%; 99%
• Grade: purum
• Linear Formula: O2NC6H4CH2CO2H

DETAILS

MP Biomedicals - 05210358

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 130249

Packaging
25, 100 g in poly bottle