N,N-dimethyl-4-[2-(4-nitrophenyl)ethenyl]aniline

• ChemBase ID: 138593
• Molecular Formular: C16H16N2O2
• Molecular Mass: 268.31044
• Monoisotopic Mass: 268.12117776
• SMILES: CN(C)c1ccc(cc1)/C=C/c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: CN(c1ccc(cc1)/C=C/c1ccc(cc1)[N+](=O)[O-])C
• InChI: InChI=1S/C16H16N2O2/c1-17(2)15-9-5-13(6-10-15)3-4-14-7-11-16(12-8-14)18(19)20/h3-12H,1-2H3
• InChIKey: NVLSIZITFJRWPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-4-[2-(4-nitrophenyl)ethenyl]aniline
• IUPAC Traditional name: amino-nitrostilbene
• Synonyms: N,N-Dimethyl-4′-nitro-4-stilbenamine; DANS; 4-Dimethylamino-4′-nitrostilbene

Database IDs

• CAS Number: 2844-15-7
• MDL Number: MFCD00041877
• Beilstein Number: 1379389
• PubChem SID: 24864466; 162232846
• PubChem CID: 5377793

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.2812033
• LogD (pH = 7.4): 4.3600116
• Log P: 4.361115
• Molar Refractivity: 83.2661 cm^3
• Polarizability: 30.18962 Å^3
• Polar Surface Area: 49.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 256-259 °C; 256-259 °C(lit.)
• Fluorescence: λex 500 nm; λem ~700 nm in methylene chloride

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: ≥99.8% (T); 97%
• Linear Formula: (CH3)2NC6H4CH=CHC6H4NO2

DETAILS

Sigma Aldrich - 39255

Other Notes
Standard for the correction of emission of fluorescence spectrometers1
Packaging
500 mg in poly tube