2-(4-hydroxy-3,5-dinitrophenyl)acetic acid

• ChemBase ID: 52110
• Molecular Formular: C8H6N2O7
• Molecular Mass: 242.14244
• Monoisotopic Mass: 242.01750054
• SMILES: C(=O)(Cc1cc(c(c(c1)[N+](=O)[O-])O)[N+](=O)[O-])O
• Canonical SMILES: OC(=O)Cc1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])O
• InChI: InChI=1S/C8H6N2O7/c11-7(12)3-4-1-5(9(14)15)8(13)6(2-4)10(16)17/h1-2,13H,3H2,(H,11,12)
• InChIKey: MLVYQQLUGFSXQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-hydroxy-3,5-dinitrophenyl)acetic acid
• IUPAC Traditional name: (4-hydroxy-3,5-dinitrophenyl)acetic acid
• Synonyms: 3,5-Dinitro-4-hydroxyphenylacetic acid; 3,5-Dinitro-4-hydroxyphenylacetic acid; 3,5-DINITRO-4-HYDROXYPHENYL ACETIC ACID; 3,5-二硝基-4-羟基苯基乙酸

Database IDs

• CAS Number: 10463-37-3
• MDL Number: MFCD00016995
• Beilstein Number: 2665595
• PubChem SID: 162056873
• PubChem CID: 98596

CALCULATED PROPERTIES

• Acid pKa: 2.4791543
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.9902205
• LogD (pH = 7.4): -4.1871467
• Log P: 1.1873971
• Molar Refractivity: 51.9875 cm^3
• Polarizability: 19.286394 Å^3
• Polar Surface Area: 143.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166-168°C; 166-168°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%

DETAILS

MP Biomedicals - 05210994

MP Biomedicals Rare Chemical collection