3-hydroxy-4-nitrobenzaldehyde

• ChemBase ID: 70127
• Molecular Formular: C7H5NO4
• Molecular Mass: 167.1189
• Monoisotopic Mass: 167.02185765
• SMILES: C(=O)c1cc(c(cc1)[N+](=O)[O-])O
• Canonical SMILES: O=Cc1ccc(c(c1)O)[N+](=O)[O-]
• InChI: InChI=1S/C7H5NO4/c9-4-5-1-2-6(8(11)12)7(10)3-5/h1-4,10H
• InChIKey: AUBBVPIQUDFRQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-4-nitrobenzaldehyde
• IUPAC Traditional name: 3-hydroxy-4-nitrobenzaldehyde
• Synonyms: 3-Hydroxy-4-nitrobenzaldehyde; 3-Hydroxy-4-nitrobenzaldehyde; 3-羟基-4-硝基苯甲醛

Database IDs

• CAS Number: 704-13-2
• EC Number: 211-879-7
• MDL Number: MFCD00007109
• Beilstein Number: 2556882
• PubChem SID: 24879634; 24849596; 162035852
• PubChem CID: 69712

CALCULATED PROPERTIES

• Acid pKa: 6.0821686
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2223202
• LogD (pH = 7.4): 0.064630255
• Log P: 1.322167
• Molar Refractivity: 40.9434 cm^3
• Polarizability: 14.816353 Å^3
• Polar Surface Area: 80.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: yellow
• Melting Point: 127-131 °C; 127-131 °C(lit.); 132 - 134°C
• Hydrophobicity(logP): 1.501

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• 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: ≥98.0% (GC); 95%; 95+%; 97%; 98%
• Grade: purum
• Linear Formula: HOC6H3(NO2)CHO

DETAILS

Sigma Aldrich - 156167

Application
Aldehyde component in a study of an enantioselective thioester aldol reaction catalyzed by copper(II) triflate in the presence of a chiral bisoxazoline ligand.1
Packaging
1 g in glass bottle
10 g in poly bottle