4-hydroxy-3-nitrobenzaldehyde

• ChemBase ID: 6697
• Molecular Formular: C7H5NO4
• Molecular Mass: 167.1189
• Monoisotopic Mass: 167.02185765
• SMILES: O=[N+]([O-])c1cc(C=O)ccc1O
• Canonical SMILES: O=Cc1ccc(c(c1)[N+](=O)[O-])O
• InChI: InChI=1S/C7H5NO4/c9-4-5-1-2-7(10)6(3-5)8(11)12/h1-4,10H
• InChIKey: YTHJCZRFJGXPTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-3-nitrobenzaldehyde
• IUPAC Traditional name: 4-formyl-2-nitrophenol
• Synonyms: 4-Hydroxy-3-nitrobenzaldehyde; 4-Hydroxy-3-nitrobenzaldehyde; 4-羟基-3-硝基苯甲醛

Database IDs

• CAS Number: 3011-34-5
• EC Number: 221-141-6
• MDL Number: MFCD00007117
• Beilstein Number: 2047884
• PubChem SID: 24848648; 160970004
• PubChem CID: 18169

CALCULATED PROPERTIES

• Acid pKa: 4.5316615
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3483033
• LogD (pH = 7.4): -0.6208367
• Log P: 1.322167
• Molar Refractivity: 40.9434 cm^3
• Polarizability: 14.815525 Å^3
• Polar Surface Area: 80.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: light yellow
• Melting Point: 140 - 142°C; 140-142 °C; 140-142 °C(lit.); 140-144°C; 140-144°C; 144-146°C
• Hydrophobicity(logP): 1.501

Safety Information

• Storage Warning: Air Sensitive; IRRITANT, AIR SENSITIVE; Irritant/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥99.0% (NT); 95%; 97%; 98%
• Grade: purum
• Linear Formula: HOC6H3(NO2)CHO

DETAILS

Sigma Aldrich - 144320

Packaging
5, 25 g in glass bottle