2-hydroxy-5-nitrobenzaldehyde

• ChemBase ID: 92895
• Molecular Formular: C7H5NO4
• Molecular Mass: 167.1189
• Monoisotopic Mass: 167.02185765
• SMILES: O=Cc1c(ccc(c1)[N+](=O)[O-])O
• Canonical SMILES: O=Cc1cc(ccc1O)[N+](=O)[O-]
• InChI: InChI=1S/C7H5NO4/c9-4-5-3-6(8(11)12)1-2-7(5)10/h1-4,10H
• InChIKey: IHFRMUGEILMHNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-5-nitrobenzaldehyde
• IUPAC Traditional name: 5-nitrosalicylaldehyde
• Synonyms: 2-Hydroxy-5-nitrobenzaldehyde; 5-Nitrosalicylaldehyde; 5-NITROSALICYLALDEHYDE; 5-Nitrosalicylaldehyde; 2-Hydroxy-5-nitrobenzaldehyde; 5-硝基水杨醛; 2-羟基-5-硝基苯甲醛; 5-硝基水杨醛

Database IDs

• CAS Number: 97-51-8
• EC Number: 202-587-0
• MDL Number: MFCD00007337
• Beilstein Number: 512565
• PubChem SID: 24879630; 24856642; 162079593
• PubChem CID: 66808

CALCULATED PROPERTIES

• Acid pKa: 6.0400367
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8632374
• LogD (pH = 7.4): 0.674274
• Log P: 1.972167
• Molar Refractivity: 40.9434 cm^3
• Polarizability: 14.814613 Å^3
• Polar Surface Area: 80.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123-127°C; 123-128°C; 125-128 °C; 125-128 °C(lit.); 128 - 130°C
• Hydrophobicity(logP): 1.871

Safety Information

• Storage Warning: Air & Light Sensitive; Harmful/Irritant/Light Sensitive/Air Sensitive/Store under Argon
• RTECS: CU6675000
• European Hazard Symbols: X; Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38; 36/38; R:22-36/37/38
• Safety Statements: 26-36; 26-36/37; S:25-26-36/37/39
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335; H302-H315-H319
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97.0% (GC); 95%; 98%; TECH
• Grade: purum
• Linear Formula: HOC6H3(NO2)CHO

DETAILS

MP Biomedicals - 05217001

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 275352

Packaging
5, 25 g in glass bottle
Physical properties
Free of 3-nitro isomer