5-tert-butyl-2-methoxy-1,3-dinitrobenzene

• ChemBase ID: 151918
• Molecular Formular: C11H14N2O5
• Molecular Mass: 254.23926
• Monoisotopic Mass: 254.09027156
• SMILES: CC(C)(C)c1cc(c(c(c1)[N+](=O)[O-])OC)[N+](=O)[O-]
• Canonical SMILES: COc1c(cc(cc1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-]
• InChI: InChI=1S/C11H14N2O5/c1-11(2,3)7-5-8(12(14)15)10(18-4)9(6-7)13(16)17/h5-6H,1-4H3
• InChIKey: OPKICKIJGJZVTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-tert-butyl-2-methoxy-1,3-dinitrobenzene
• IUPAC Traditional name: 5-tert-butyl-2-methoxy-1,3-dinitrobenzene
• Synonyms: 5-(tert-Butyl)-2-methoxy-1,3-dinitrobenzene; 4-tert-Butyl-2,6-dinitroanisole; 4-叔丁基-2,6-二硝基苯甲醚

Database IDs

• CAS Number: 77055-30-2
• MDL Number: MFCD00185596
• PubChem SID: 162246064; 24880253
• PubChem CID: 4252602

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.2405992
• LogD (pH = 7.4): 3.2405992
• Log P: 3.2405992
• Molar Refractivity: 63.8281 cm^3
• Polarizability: 23.980894 Å^3
• Polar Surface Area: 95.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97-101 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95+%; 98%
• Linear Formula: (CH3)3CC6H2(NO2)2OCH3

DETAILS

Sigma Aldrich - 565687

Packaging
25 g in glass bottle