1,4-dibutoxy-2-nitrobenzene

• ChemBase ID: 295952
• Molecular Formular: C14H21NO4
• Molecular Mass: 267.32084
• Monoisotopic Mass: 267.14705816
• SMILES: CCCCOc1ccc(c(c1)[N+](=O)[O-])OCCCC
• Canonical SMILES: CCCCOc1ccc(c(c1)[N+](=O)[O-])OCCCC
• InChI: InChI=1S/C14H21NO4/c1-3-5-9-18-12-7-8-14(19-10-6-4-2)13(11-12)15(16)17/h7-8,11H,3-6,9-10H2,1-2H3
• InChIKey: UVLGMZCLSQBSPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dibutoxy-2-nitrobenzene
• IUPAC Traditional name: 1,4-dibutoxy-2-nitrobenzene
• Synonyms: 2,5-Di-n-butoxynitrobenzene; 1,4-Di-n-butoxy-2-nitrobenzene; 1,4-二-正-丁氧基-2-硝基苯

Database IDs

• CAS Number: 135-15-9
• EC Number: 205-180-6
• MDL Number: MFCD00272266
• PubChem SID: 180681483
• PubChem CID: 67265

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.2456856
• LogD (pH = 7.4): 4.2456856
• Log P: 4.2456856
• Molar Refractivity: 73.0521 cm^3
• Polarizability: 28.286854 Å^3
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: 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: 98%