2-hydroxy-3-nitrobenzaldehyde

• ChemBase ID: 107710
• Molecular Formular: C7H5NO4
• Molecular Mass: 167.1189
• Monoisotopic Mass: 167.02185765
• SMILES: Oc1c(cccc1C=O)[N+](=O)[O-]
• Canonical SMILES: O=Cc1cccc(c1O)[N+](=O)[O-]
• InChI: InChI=1S/C7H5NO4/c9-4-5-2-1-3-6(7(5)10)8(11)12/h1-4,10H
• InChIKey: NUGOTBXFVWXVTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-3-nitrobenzaldehyde
• IUPAC Traditional name: 2-hydroxy-3-nitrobenzaldehyde
• Synonyms: 3-Nitrosalicylaldehyde; 2-Hydroxy-3-nitrobenzaldehyde; 3-NITROSALICYLALDEHYDE; 2-hydroxy-3-nitrobenzaldehyde; 3-Nitro-2-hydroxybenzaldehyde; 3-硝基水杨醛; 2-羟基-3-硝基苯甲醛

Database IDs

• CAS Number: 5274-70-4
• EC Number: 226-098-7
• MDL Number: MFCD00041874
• PubChem SID: 162088804; 24874620
• PubChem CID: 78934

CALCULATED PROPERTIES

• Acid pKa: 5.685023
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7569257
• LogD (pH = 7.4): 0.44231424
• Log P: 1.972167
• Molar Refractivity: 40.9434 cm^3
• Polarizability: 14.8178005 Å^3
• Polar Surface Area: 80.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105 - 109°C; 105-109 °C(lit.); 109-110°C
• Hydrophobicity(logP): 1.871

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 是
• 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: 95%; 98%
• Linear Formula: HOC6H3(NO2)CHO

DETAILS

MP Biomedicals - 05204685

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 527424

Packaging
1, 5 g in glass bottle