4-(dimethylamino)-2-nitrobenzaldehyde

• ChemBase ID: 149145
• Molecular Formular: C9H10N2O3
• Molecular Mass: 194.1873
• Monoisotopic Mass: 194.06914219
• SMILES: CN(C)c1ccc(c(c1)[N+](=O)[O-])C=O
• Canonical SMILES: O=Cc1ccc(cc1[N+](=O)[O-])N(C)C
• InChI: InChI=1S/C9H10N2O3/c1-10(2)8-4-3-7(6-12)9(5-8)11(13)14/h3-6H,1-2H3
• InChIKey: DHLFXZQEAWYQLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(dimethylamino)-2-nitrobenzaldehyde
• IUPAC Traditional name: 4-(dimethylamino)-2-nitrobenzaldehyde
• Synonyms: 4-Dimethylamino-2-nitrobenzaldehyde; 4-二甲氨基-2-硝基苯甲醛

Database IDs

• CAS Number: 56670-20-3
• MDL Number: MFCD03427165
• PubChem SID: 24879480; 162243313
• PubChem CID: 291352

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7337543
• LogD (pH = 7.4): 1.733776
• Log P: 1.7337762
• Molar Refractivity: 54.3953 cm^3
• Polarizability: 18.956478 Å^3
• Polar Surface Area: 66.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117 °C (dec.)(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: (CH3)2NC6H3(NO2)CHO

DETAILS

Sigma Aldrich - 555606

Packaging
1, 5 g in glass bottle