1,3-dimethyl 2-[(4-nitrophenyl)methylidene]propanedioate

• ChemBase ID: 137623
• Molecular Formular: C12H11NO6
• Molecular Mass: 265.21884
• Monoisotopic Mass: 265.05863708
• SMILES: COC(=O)C(=Cc1ccc(cc1)[N+](=O)[O-])C(=O)OC
• Canonical SMILES: COC(=O)C(=Cc1ccc(cc1)[N+](=O)[O-])C(=O)OC
• InChI: InChI=1S/C12H11NO6/c1-18-11(14)10(12(15)19-2)7-8-3-5-9(6-4-8)13(16)17/h3-7H,1-2H3
• InChIKey: WKQDFBKYIAEZEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl 2-[(4-nitrophenyl)methylidene]propanedioate
• IUPAC Traditional name: 1,3-dimethyl 2-[(4-nitrophenyl)methylidene]propanedioate
• Synonyms: Dimethyl (4-nitrobenzylidene)malonate; 4-硝基苄烯丙二酸二甲酯

Database IDs

• CAS Number: 38323-22-7
• MDL Number: MFCD00074999
• PubChem SID: 162231885
• PubChem CID: 609671

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4217684
• LogD (pH = 7.4): 2.4217684
• Log P: 2.4217684
• Molar Refractivity: 65.9971 cm^3
• Polarizability: 24.724072 Å^3
• Polar Surface Area: 98.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137-139 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• 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: 99%
• Linear Formula: O2NC6H4CH=C(CO2CH3)2