2-(4,5-dimethoxy-2-nitrophenyl)acetonitrile

• ChemBase ID: 297036
• Molecular Formular: C10H10N2O4
• Molecular Mass: 222.1974
• Monoisotopic Mass: 222.06405681
• SMILES: COc1cc(c(cc1OC)[N+](=O)[O-])CC#N
• Canonical SMILES: N#CCc1cc(OC)c(cc1[N+](=O)[O-])OC
• InChI: InChI=1S/C10H10N2O4/c1-15-9-5-7(3-4-11)8(12(13)14)6-10(9)16-2/h5-6H,3H2,1-2H3
• InChIKey: PKDJSFDIQCAPSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4,5-dimethoxy-2-nitrophenyl)acetonitrile
• IUPAC Traditional name: 2-(4,5-dimethoxy-2-nitrophenyl)acetonitrile
• Synonyms: 4,5-Dimethoxy-2-nitrophenylacetonitrile; 2-(4,5-DIMETHOXY-2-NITROPHENYL)ACETONITRILE; 4,5-二甲氧基-2-硝基-苯乙腈

Database IDs

• CAS Number: 17354-04-0
• MDL Number: MFCD00033967
• PubChem SID: 180682567
• PubChem CID: 222992

CALCULATED PROPERTIES

• Acid pKa: 10.54614
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.2935808
• LogD (pH = 7.4): 1.2932749
• Log P: 1.2935846
• Molar Refractivity: 55.5918 cm^3
• Polarizability: 20.847853 Å^3
• Polar Surface Area: 85.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110-112°C

Safety Information

• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H311-H302-H332-H315-H319-H335
• GHS Precautionary statements: P280H-P305+P351+P338-P361-P309-P310

Product Information

• Purity: 98%