dimethyl[2-(1-nitronaphthalen-2-yl)ethenyl]amine

• ChemBase ID: 136703
• Molecular Formular: C14H14N2O2
• Molecular Mass: 242.27316
• Monoisotopic Mass: 242.1055277
• SMILES: CN(C)/C=C/c1ccc2ccccc2c1[N+](=O)[O-]
• Canonical SMILES: CN(/C=C/c1ccc2c(c1[N+](=O)[O-])cccc2)C
• InChI: InChI=1S/C14H14N2O2/c1-15(2)10-9-12-8-7-11-5-3-4-6-13(11)14(12)16(17)18/h3-10H,1-2H3
• InChIKey: ADLFDROCPXPTRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl[2-(1-nitronaphthalen-2-yl)ethenyl]amine
• IUPAC Traditional name: dimethyl[2-(1-nitronaphthalen-2-yl)ethenyl]amine
• Synonyms: 2-[2-(N,N-Dimethyl)aminoethene-1-yl]-1-nitronaphthalene; 2-(Dimethylamino)vinyl-1-nitronaphthalene; 2-[2-(N,N-二甲基)氨基乙烯-1-基]-1-硝基萘; 2-(二甲基氨基)乙烯基-1-硝基萘

Database IDs

• CAS Number: 176853-40-0
• MDL Number: MFCD00664614
• PubChem SID: 162230973; 24879695
• PubChem CID: 1484247

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4007903
• LogD (pH = 7.4): 2.9603906
• Log P: 3.2274437
• Molar Refractivity: 73.2237 cm^3
• Polarizability: 28.048906 Å^3
• Polar Surface Area: 49.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103.5-107.5 °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: 98%
• Linear Formula: O2NC10H6CH=CHN(CH3)2