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552-89-6 molecular structure
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2-nitrobenzaldehyde

ChemBase ID: 70253
Molecular Formular: C7H5NO3
Molecular Mass: 151.1195
Monoisotopic Mass: 151.02694303
SMILES and InChIs

SMILES:
C(=O)c1c(cccc1)[N+](=O)[O-]
Canonical SMILES:
O=Cc1ccccc1[N+](=O)[O-]
InChI:
InChI=1S/C7H5NO3/c9-5-6-3-1-2-4-7(6)8(10)11/h1-5H
InChIKey:
CMWKITSNTDAEDT-UHFFFAOYSA-N

Cite this record

CBID:70253 http://www.chembase.cn/molecule-70253.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-nitrobenzaldehyde
IUPAC Traditional name
2-nitrobenzaldehyde
Synonyms
2-Nitrobenzaldehyde 98%
Nitrobenzaldehyde
ortho-nitrobenzaldehyde
o-nitrobenzaldehyde
2-Nitrobenzaldehyde
2-Nitrobenzaldehyde
o-NITROBENZALDEHYDE
2-Nitrobenzaldehyde
o-Nitrobenzaldehyde
1-Formyl-2-nitrobenzene
2-Formyl-3-nitrobenzene
NSC 5713
2-Nitrobenzenecarboxaldehyde
2-NBA
2-硝基苯甲醛
CAS Number
552-89-6
EC Number
209-025-3
MDL Number
MFCD00007132
Beilstein Number
742624
Merck Index
146587
PubChem SID
24886449
24897457
162035976
PubChem CID
11101
CHEMBL
166559
Chemspider ID
10630
Wikipedia Title
2-Nitrobenzaldehyde

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.6257323  LogD (pH = 7.4) 1.6257323 
Log P 1.6257323  Molar Refractivity 38.9625 cm3
Polarizability 14.142543 Å3 Polar Surface Area 60.21 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Insoluble in water expand Show data source
Apperance
Pale yellow crystalline powder expand Show data source
Melting Point
42-44 °C(lit.) expand Show data source
42-46°C expand Show data source
43°C expand Show data source
43-46°C expand Show data source
Boiling Point
152°C expand Show data source
153 °C/23 mmHg(lit.) expand Show data source
153°C/23mm expand Show data source
153°C/23mm expand Show data source
Flash Point
>110°C expand Show data source
>110°C(230°F) expand Show data source
113 °C expand Show data source
235.4 °F expand Show data source
Storage Condition
0°C, Desiccate expand Show data source
Storage Warning
Air & Light Sensitive expand Show data source
Harmful/Irritant/Light Sensitive/Air Sensitive/Store under Argon expand Show data source
IRRITANT expand Show data source
RTECS
CU7300000 expand Show data source
European Hazard Symbols
X expand Show data source
Irritant Irritant (Xi) expand Show data source
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-36/37/38 expand Show data source
R:36/37/38 expand Show data source
R36 R37 R38 R41 expand Show data source
Safety Statements
26 expand Show data source
26-36/37-60 expand Show data source
S:20-25-26-37/39 expand Show data source
S26 S28 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
Main Hazard
Harmful, Potentially mutagenic expand Show data source
NFPA704
NFPA 704 diagram
1
2
0
expand Show data source
GHS Hazard statements
H301-H315-H319-H335 expand Show data source
H302-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A expand Show data source
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
~99% expand Show data source
≥99.0% expand Show data source
≥99.0% (HPLC) expand Show data source
95+% expand Show data source
97% expand Show data source
98% expand Show data source
98+% expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Ignition Residue
≤0.1% (as SO4) expand Show data source
Cation Traces
Ca: ≤10 mg/kg expand Show data source
Cd: ≤5 mg/kg expand Show data source
Co: ≤5 mg/kg expand Show data source
Cr: ≤5 mg/kg expand Show data source
Cu: ≤5 mg/kg expand Show data source
Fe: ≤20 mg/kg expand Show data source
K: ≤50 mg/kg expand Show data source
Mg: ≤10 mg/kg expand Show data source
Mn: ≤5 mg/kg expand Show data source
Na: ≤50 mg/kg expand Show data source
Ni: ≤10 mg/kg expand Show data source
Pb: ≤30 mg/kg expand Show data source
Zn: ≤20 mg/kg expand Show data source
Antion Traces
chloride (Cl-): ≤100 mg/kg expand Show data source
sulfate (SO42-): ≤100 mg/kg expand Show data source
Quality
for the determination of methyl ketones expand Show data source
Linear Formula
O2NC6H4CHO expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich TRC TRC
MP Biomedicals - 02155847 external link
(2-Nitrobenzaldehyde) Purity: ~99% Light yellow crystals.
Sigma Aldrich - N10802 external link
Packaging
2, 25, 100 g in glass bottle
Toronto Research Chemicals - N492125 external link
2-Nitrobenzaldehyde is a benzaldhyde with a nitro group substituted in the ortho position. 2-Nitrobenzaldehyde is used in the preparation of dyes and colorants such as Indigo carmine. 2-Nitrobenzaldehyde gas been shown to be a useful photoremovable protec

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Gravel, D. et al.: Can. J. Chem., 61, 400 (1983)
  • • Sebej, P. et al.: J. Org. Chem., 74, 8647 (1983)
  • • Das, A. et al.: J. Ind. Che,. Soc., 49, 993 (1983)
  • • For reduction with FeSO4 to the unstable 2-aminobenzaldehyde, see: Org. Synth. Coll., 3, 56 (1955).
  • • The nitro group can be displaced by nucleophiles. Thus, tert-butanethiol gives 2-tert-butylthiobenzaldehyde, a useful intermediate for thiocoumarins and other sulfur-containing heterocycles: Synthesis, 56 (1978).
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PATENTS

PATENTS

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INTERNET

INTERNET

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