methyl 3,5-dinitrobenzoate

• ChemBase ID: 118827
• Molecular Formular: C8H6N2O6
• Molecular Mass: 226.14304
• Monoisotopic Mass: 226.02258592
• SMILES: [N+](=O)(c1cc([N+](=O)[O-])cc(C(=O)OC)c1)[O-]
• Canonical SMILES: COC(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C8H6N2O6/c1-16-8(11)5-2-6(9(12)13)4-7(3-5)10(14)15/h2-4H,1H3
• InChIKey: POGCCFLNFPIIGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3,5-dinitrobenzoate
• IUPAC Traditional name: methyl 3,5-dinitrobenzoate
• Synonyms: methyl 3,5-dinitrobenzoate; Methyl 3,5-dinitrobenzoate; 3,5-Dinitrobenzoic acid methyl ester; 3,5-二硝基苯甲酸甲酯

Database IDs

• CAS Number: 2702-58-1
• EC Number: 220-289-9
• MDL Number: MFCD00017016
• Beilstein Number: 1252593
• PubChem SID: 162098740; 24864085
• PubChem CID: 222067

CALCULATED PROPERTIES

• Acid pKa: 17.479694
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.8566911
• LogD (pH = 7.4): 1.8566911
• Log P: 1.8566911
• Molar Refractivity: 50.7243 cm^3
• Polarizability: 18.773363 Å^3
• Polar Surface Area: 112.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107-109 °C(lit.); 108-112°C
• Partition Coefficient: 1.828

Safety Information

• German water hazard class: 3
• TSCA Listed: 否

Product Information

• Purity: 95+%; 97%; 98%; 99%
• Linear Formula: (O2N)2C6H3CO2CH3

DETAILS

Sigma Aldrich - 386367

Packaging
25 g in glass bottle