5-bromo-2-hydroxy-3-nitrobenzaldehyde

• ChemBase ID: 58615
• Molecular Formular: C7H4BrNO4
• Molecular Mass: 246.01496
• Monoisotopic Mass: 244.93236961
• SMILES: c1c(cc(c(c1C=O)O)[N+](=O)[O-])Br
• Canonical SMILES: O=Cc1cc(Br)cc(c1O)[N+](=O)[O-]
• InChI: InChI=1S/C7H4BrNO4/c8-5-1-4(3-10)7(11)6(2-5)9(12)13/h1-3,11H
• InChIKey: YEYPSUQQZNDKDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-hydroxy-3-nitrobenzaldehyde
• IUPAC Traditional name: 5-bromo-2-hydroxy-3-nitrobenzaldehyde
• Synonyms: 5-Bromo-2-hydroxy-3-nitrobenzaldehyde; 5-Bromo-3-nitrosalicylaldehyde; 5-Bromo-2-hydroxy-3-nitrobenzaldehyde; 5-Bromo-3-nitrosalicylaldehyde; 5-溴-3-硝基水杨醛

Database IDs

• CAS Number: 16634-88-1
• MDL Number: MFCD00130110
• PubChem SID: 24883900; 162063378
• PubChem CID: 618699

CALCULATED PROPERTIES

• Acid pKa: 5.252933
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3074117
• LogD (pH = 7.4): 0.99731106
• Log P: 2.7409196
• Molar Refractivity: 48.5662 cm^3
• Polarizability: 17.891912 Å^3
• Polar Surface Area: 80.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125-127 °C; 125-128°C

Safety Information

• Storage Warning: Air Sensitive; IRRITANT; Irritant
• 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: 97%
• Linear Formula: BrC6H2(NO2)-2-(OH)CHO

DETAILS

Sigma Aldrich - 652768

Packaging
1, 5 g in glass bottle