2-(2,4-dinitrophenyl)acetic acid

• ChemBase ID: 90239
• Molecular Formular: C8H6N2O6
• Molecular Mass: 226.14304
• Monoisotopic Mass: 226.02258592
• SMILES: OC(=O)Cc1c(cc(cc1)[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: OC(=O)Cc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C8H6N2O6/c11-8(12)3-5-1-2-6(9(13)14)4-7(5)10(15)16/h1-2,4H,3H2,(H,11,12)
• InChIKey: KCNISYPADDTFDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-dinitrophenyl)acetic acid
• IUPAC Traditional name: (2,4-dinitrophenyl)acetic acid
• Synonyms: 2,4-Dinitrophenylacetic acid; 2,4-DINITROPHENYLACETIC ACID; 2,4-Dinitrophenylacetic acid 98%; 2,4-DINITROPHENOXAZINE; 2-(2,4-Dinitrophenyl)acetic acid; 2,4-二硝基苯乙酸

Database IDs

• CAS Number: 643-43-6
• EC Number: 211-398-2
• MDL Number: MFCD00007227
• Beilstein Number: 1990798
• PubChem SID: 162077076; 24866407; 24852576
• PubChem CID: 221513

CALCULATED PROPERTIES

• Acid pKa: 2.5799901
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.3341287
• LogD (pH = 7.4): -2.016817
• Log P: 1.4909625
• Molar Refractivity: 50.0066 cm^3
• Polarizability: 18.570822 Å^3
• Polar Surface Area: 123.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169-175 °C(lit.); 171-174°C; 177-182°C

Safety Information

• Storage Warning: Irritant
• RTECS: AH2230000
• 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: ≥97.0% (T); 95%; 97%; 98%
• Grade: purum
• Linear Formula: (O2N)2C6H3CH2CO2H

DETAILS

MP Biomedicals - 05214677

MP Biomedicals Rare Chemical collection

MP Biomedicals - 05202701

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 209562

Packaging
25 g in glass bottle