2-(dimethylamino)-5-nitrobenzaldehyde

• ChemBase ID: 44359
• Molecular Formular: C9H10N2O3
• Molecular Mass: 194.1873
• Monoisotopic Mass: 194.06914219
• SMILES: c1c(cc(c(c1)N(C)C)C=O)[N+](=O)[O-]
• Canonical SMILES: O=Cc1cc(ccc1N(C)C)[N+](=O)[O-]
• InChI: InChI=1S/C9H10N2O3/c1-10(2)9-4-3-8(11(13)14)5-7(9)6-12/h3-6H,1-2H3
• InChIKey: NBISLQQKJKDSRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-5-nitrobenzaldehyde
• IUPAC Traditional name: 2-(dimethylamino)-5-nitrobenzaldehyde
• Synonyms: 2-(Dimethylamino)-5-nitrobenzenecarbaldehyde; 2-(Dimethylamino)-5-nitrobenzaldehyde

Database IDs

• CAS Number: 34601-40-6
• MDL Number: MFCD04085744
• PubChem SID: 162049122
• PubChem CID: 4255461

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7337762
• LogD (pH = 7.4): 1.7337762
• Log P: 1.7337762
• Molar Refractivity: 54.3953 cm^3
• Polarizability: 18.953918 Å^3
• Polar Surface Area: 66.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103 - 105 °C; 103-105°C

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%