5-hydroxy-2-nitrobenzaldehyde

• ChemBase ID: 67429
• Molecular Formular: C7H5NO4
• Molecular Mass: 167.1189
• Monoisotopic Mass: 167.02185765
• SMILES: C(=O)c1c(ccc(c1)O)[N+](=O)[O-]
• Canonical SMILES: O=Cc1cc(O)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C7H5NO4/c9-4-5-3-6(10)1-2-7(5)8(11)12/h1-4,10H
• InChIKey: XLYPHUGUKGMURE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-2-nitrobenzaldehyde
• IUPAC Traditional name: 5-hydroxy-2-nitrobenzaldehyde
• Synonyms: 5-Hydroxy-2-nitrobenzaldehyde; 6-NITRO-3-HYDROXYBENZALDEHYDE; 2-Formyl-4-hydroxynitrobenzene; 3-Formyl-4-nitrophenol; 5-Hydroxy-2-nitrobenzaldehyde; 5-羟基-2-硝基苯甲醛

Database IDs

• CAS Number: 42454-06-8
• EC Number: 255-832-9
• MDL Number: MFCD00007332
• Beilstein Number: 1910196
• PubChem SID: 162033164; 24879638; 24895656
• PubChem CID: 39211

CALCULATED PROPERTIES

• Acid pKa: 6.656174
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.293103
• LogD (pH = 7.4): 0.5247259
• Log P: 1.322167
• Molar Refractivity: 40.9434 cm^3
• Polarizability: 14.816237 Å^3
• Polar Surface Area: 80.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165-169 °C; 165-169 °C(lit.); 165-169°C; 166-168°C
• Hydrophobicity(logP): 1.781

Safety Information

• Storage Warning: Air Sensitive; IRRITANT; Irritant/Air Sensitive/Store under Argon
• RTECS: CU6700000
• 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: ≥98.0% (HPLC); 95%; 95+%; 97%; 98%
• Grade: purum
• Linear Formula: HOC6H3(NO2)CHO

DETAILS

MP Biomedicals - 05210320

MP Biomedicals Rare Chemical collection

Sigma Aldrich - H48107

Packaging
5, 25 g in glass bottle