3-nitrobenzaldehyde

• ChemBase ID: 75160
• Molecular Formular: C7H5NO3
• Molecular Mass: 151.1195
• Monoisotopic Mass: 151.02694303
• SMILES: O=Cc1cc(ccc1)[N+](=O)[O-]
• Canonical SMILES: O=Cc1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C7H5NO3/c9-5-6-2-1-3-7(4-6)8(10)11/h1-5H
• InChIKey: ZETIVVHRRQLWFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitrobenzaldehyde
• IUPAC Traditional name: 3-nitrobenzaldehyde
• Synonyms: 3-Formylnitrobenzene; 3-Nitrobenzaldehyde; m-Nitrobenzaldehyde; 3-Nitrobenzaldehyde; 3-Nitrobenzaldehyde; m-NITROBENZALDEHYDE; 3-硝基苯甲醛

Database IDs

• CAS Number: 99-61-6
• EC Number: 202-772-6
• MDL Number: MFCD00007249
• Beilstein Number: 386795
• Merck Index: 146587
• PubChem SID: 24886451; 24897458; 162040078
• PubChem CID: 7449
• CHEMBL: 238132
• Chemspider ID: 7169
• Wikipedia Title: 3-Nitrobenzaldehyde

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6257323
• LogD (pH = 7.4): 1.6257323
• Log P: 1.6257323
• Molar Refractivity: 38.9625 cm^3
• Polarizability: 14.139118 Å^3
• Polar Surface Area: 60.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 16.3 mg/mL in water
• Apperance: Yellowish to brownish crystalline powder or granulate
• Melting Point: 55-58 °C; 55-58 °C(lit.); 55-59°C; 57-59°C; 58.5 °C, 331.7 K, 137.3 °F
• Boiling Point: 164°C (at 23 mmHg); 164°C/23mm; 285-290°C
• Density: 1.280

Safety Information

• Storage Condition: 0°C
• Storage Warning: Air Sensitive; Irritant/Moisture Sensitive/Store under Argon
• RTECS: CU7250000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; R20 R21 R22
• Safety Statements: 26-36; 26-36/37; S26 S28
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• Main Hazard: Harmful,Potentially mutagenic
• NFPA704:
  

  1

  2

  0
• 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% (GC); 97%; 98%; 99%
• Grade: ReagentPlus®; technical
• Impurities: 1% 3-nitrobenzoic acid
• Linear Formula: O2NC6H4CHO

DETAILS

MP Biomedicals - 05213505

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02155848

(3-Nitrobenzaldehyde)

Sigma Aldrich - N10845

Packaging
100, 500 g in poly bottle
5 g in glass bottle
Legal Information
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