4-(dimethylamino)-3-nitrobenzonitrile

• ChemBase ID: 140338
• Molecular Formular: C9H9N3O2
• Molecular Mass: 191.18666
• Monoisotopic Mass: 191.06947654
• SMILES: CN(C)c1ccc(cc1[N+](=O)[O-])C#N
• Canonical SMILES: N#Cc1ccc(c(c1)[N+](=O)[O-])N(C)C
• InChI: InChI=1S/C9H9N3O2/c1-11(2)8-4-3-7(6-10)5-9(8)12(13)14/h3-5H,1-2H3
• InChIKey: ROVUKLFPIVOWOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(dimethylamino)-3-nitrobenzonitrile
• IUPAC Traditional name: 4-(dimethylamino)-3-nitrobenzonitrile
• Synonyms: 4-Dimethylamino-3-nitrobenzonitrile; 4-二甲氨基-3-硝基苯甲腈

Database IDs

• CAS Number: 19005-63-1
• MDL Number: MFCD01411865
• PubChem SID: 24884832; 162234582
• PubChem CID: 4338850

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.87737
• LogD (pH = 7.4): 1.87737
• Log P: 1.87737
• Molar Refractivity: 53.5329 cm^3
• Polarizability: 18.875587 Å^3
• Polar Surface Area: 72.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111-115 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 43
• Safety Statements: 36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H317
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C9H9N3O2

DETAILS

Sigma Aldrich - 673552

Packaging
1, 5 g in glass bottle