4-nitrobenzoic acid

• ChemBase ID: 105700
• Molecular Formular: C7H5NO4
• Molecular Mass: 167.1189
• Monoisotopic Mass: 167.02185765
• SMILES: OC(=O)c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: OC(=O)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C7H5NO4/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4H,(H,9,10)
• InChIKey: OTLNPYWUJOZPPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitrobenzoic acid
• IUPAC Traditional name: P-nitrobenzoic acid
• Synonyms: p-nitrobenzoic acid; 4-Nitrobenzoic acid; 4-Nitrobenzoic acid; p-NITROBENZOIC ACID; 4-硝基苯甲酸; 对硝基苯甲酸

Database IDs

• CAS Number: 62-23-7
• EC Number: 200-526-2
• MDL Number: MFCD00007352
• Beilstein Number: 973593
• Merck Index: 146589
• PubChem SID: 162092570; 24886463; 24869806
• PubChem CID: 6108
• CHEBI ID: 262350
• CHEMBL: 101263
• Chemspider ID: 5882
• Wikipedia Title: 4-Nitrobenzoic_acid

CALCULATED PROPERTIES

• Acid pKa: 3.1594799
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7444491
• LogD (pH = 7.4): -1.8814889
• Log P: 1.570813
• Molar Refractivity: 39.6347 cm^3
• Polarizability: 14.654208 Å^3
• Polar Surface Area: 80.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: <0.1 g/100 mL at 26 °C in water
• Apperance: Light yellow crystalline powder
• Melting Point: 237 °C; 237-240 °C(lit.); 239-241°C; 239-242 °C; 242 °C; 242°C
• Boiling Point: Sublimes
• Flash Point: 237 °C; 458.6 °F
• Density: 1.58; 1.61 at 20 °C (water = 1); 1.610
• pKa: 3.41 (in water), 9.1 (in DMSO)

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: DH5075000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 22-36; 22-36/37/38-40; 22-41; R:22-36/37/38
• Safety Statements: 26; 26-36/37; 26-39; S:25-26-36/37/39
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS06; GHS07; GHS08
• GHS Signal Word: Danger; Warning
• GHS Hazard statements: H301-H315-H319-H335-H351; H302-H318; H302-H319
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P280-P305 + P351 + P338; P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (HPLC); 98%; 99%
• Grade: purum
• Linear Formula: O2NC6H4CO2H

DETAILS

MP Biomedicals - 02193788

Purity: 99%

MP Biomedicals - 05216380

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 461091

Packaging
1 kg in poly bottle
250 g in poly bottle

REFERENCES

• Selective reduction of the carboxyl group to the alcohol can be achieved in 94% yield using Benzyltriethylammonium borohydride, B24952, in combination with TMS chloride. Esters are unaffected under these conditions: Synth. Commun., 20, 907 (1990). See also, J. Chem. Soc., Chem. Commun., 903 (1989).