2-(4-nitrophenyl)propanoic acid

• ChemBase ID: 151489
• Molecular Formular: C9H9NO4
• Molecular Mass: 195.17206
• Monoisotopic Mass: 195.05315777
• SMILES: CC(c1ccc(cc1)[N+](=O)[O-])C(=O)O
• Canonical SMILES: OC(=O)C(c1ccc(cc1)[N+](=O)[O-])C
• InChI: InChI=1S/C9H9NO4/c1-6(9(11)12)7-2-4-8(5-3-7)10(13)14/h2-6H,1H3,(H,11,12)
• InChIKey: RBSRRICSXWXMRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-nitrophenyl)propanoic acid
• IUPAC Traditional name: 2-(4-nitrophenyl)propanoic acid
• Synonyms: 2-(4-Nitrophenyl)propionic acid; 2-(4-硝基苯基)丙酸

Database IDs

• CAS Number: 19910-33-9
• EC Number: 243-423-8
• MDL Number: MFCD00012106
• PubChem SID: 162245642; 24855270
• PubChem CID: 89244

CALCULATED PROPERTIES

• Acid pKa: 3.1877437
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.19483306
• LogD (pH = 7.4): -1.3536093
• Log P: 2.0939646
• Molar Refractivity: 49.2648 cm^3
• Polarizability: 18.309328 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88-89 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%
• Linear Formula: CH3CH(C6H4NO2)CO2H

DETAILS

Sigma Aldrich - 254843

Other Notes
Remainder isomers of 2-(nitrophenyl)propionic acid
Packaging
25, 100 g in poly bottle