[2-(2,6-dinitrophenyl)ethenyl]dimethylamine

• ChemBase ID: 151651
• Molecular Formular: C10H11N3O4
• Molecular Mass: 237.21204
• Monoisotopic Mass: 237.07495585
• SMILES: CN(C)/C=C/c1c(cccc1[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: CN(/C=C/c1c(cccc1[N+](=O)[O-])[N+](=O)[O-])C
• InChI: InChI=1S/C10H11N3O4/c1-11(2)7-6-8-9(12(14)15)4-3-5-10(8)13(16)17/h3-7H,1-2H3
• InChIKey: FTGPISCZYQYHPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(2,6-dinitrophenyl)ethenyl]dimethylamine
• IUPAC Traditional name: [2-(2,6-dinitrophenyl)ethenyl]dimethylamine
• Synonyms: (N,N-Dimethylamino)ethenyl-2,6-dinitrobenzene; (N,N-二甲氨基)乙烯基-2,6-二硝苯

Database IDs

• CAS Number: 79476-53-2
• MDL Number: MFCD03427280
• PubChem SID: 162245801
• PubChem CID: 5853650

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.9284153
• LogD (pH = 7.4): 2.0943944
• Log P: 2.177951
• Molar Refractivity: 64.0982 cm^3
• Polarizability: 22.477839 Å^3
• Polar Surface Area: 94.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93-97 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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: 97%
• Linear Formula: (O2N)2C6H3CH=CHN(CH3)2

DETAILS

Sigma Aldrich - 566349

Packaging
25 g in glass bottle