2-methyl-6-nitrobenzoyl 2-methyl-6-nitrobenzoate

• ChemBase ID: 141235
• Molecular Formular: C16H12N2O7
• Molecular Mass: 344.27568
• Monoisotopic Mass: 344.06445073
• SMILES: Cc1cccc(c1C(=O)OC(=O)c1c(cccc1[N+](=O)[O-])C)[N+](=O)[O-]
• Canonical SMILES: O=C(c1c(C)cccc1[N+](=O)[O-])OC(=O)c1c(C)cccc1[N+](=O)[O-]
• InChI: InChI=1S/C16H12N2O7/c1-9-5-3-7-11(17(21)22)13(9)15(19)25-16(20)14-10(2)6-4-8-12(14)18(23)24/h3-8H,1-2H3
• InChIKey: YEKPNMQQSPHKBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-nitrobenzoyl 2-methyl-6-nitrobenzoate
• IUPAC Traditional name: 2-methyl-6-nitrobenzoyl 2-methyl-6-nitrobenzoate
• Synonyms: 2-Methyl-6-nitrobenzoic anhydride; MNBA; 2-Methyl-6-nitrobenzoic anhydride; 2-甲基-6-硝基苯甲酸酐

Database IDs

• CAS Number: 434935-69-0
• MDL Number: MFCD06797117
• PubChem SID: 162235470; 24885612
• PubChem CID: 10472648

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.7026405
• LogD (pH = 7.4): 4.7026405
• Log P: 4.7026405
• Molar Refractivity: 86.1464 cm^3
• Polarizability: 31.81301 Å^3
• Polar Surface Area: 129.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173-177 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• 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+%; 97%
• Empirical Formula (Hill Notation): C16H12N2O7

DETAILS

Sigma Aldrich - 681059

Application
A versatile lactonization reagent used in the preparation of a variety of macrolide natural products.1
Packaging
1, 10 g in glass bottle