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1083-48-3 molecular structure
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4-[(4-nitrophenyl)methyl]pyridine

ChemBase ID: 89658
Molecular Formular: C12H10N2O2
Molecular Mass: 214.22
Monoisotopic Mass: 214.07422757
SMILES and InChIs

SMILES:
n1ccc(cc1)Cc1ccc(cc1)[N+](=O)[O-]
Canonical SMILES:
[O-][N+](=O)c1ccc(cc1)Cc1ccncc1
InChI:
InChI=1S/C12H10N2O2/c15-14(16)12-3-1-10(2-4-12)9-11-5-7-13-8-6-11/h1-8H,9H2
InChIKey:
MNHKUCBXXMFQDM-UHFFFAOYSA-N

Cite this record

CBID:89658 http://www.chembase.cn/molecule-89658.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[(4-nitrophenyl)methyl]pyridine
IUPAC Traditional name
4-[(4-nitrophenyl)methyl]pyridine
Synonyms
4-(4-Nitrobenzyl)pyridine
4-(4-Nitrobenzyl)pyridine
4-(p-NITROBENZYL)PYRIDINE
4-(4-Nitrobenzyl)pyridine
4-(4-硝基苄基)吡啶
4-(4-硝基苯甲基)吡啶
CAS Number
1083-48-3
EC Number
214-108-2
MDL Number
MFCD00006445
Beilstein Number
170877
PubChem SID
24897489
162076521
24886523
PubChem CID
14129

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.602185  LogD (pH = 7.4) 2.7842681 
Log P 2.7873516  Molar Refractivity 59.9588 cm3
Polarizability 22.641 Å3 Polar Surface Area 56.03 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
69-71 °C expand Show data source
69-71 °C(lit.) expand Show data source
69-71°C expand Show data source
69-72°C expand Show data source
70 - 72°C expand Show data source
Hydrophobicity(logP)
2.455 expand Show data source
Storage Condition
Room Temperature (15-30°C) expand Show data source
Storage Warning
Light Sensitive expand Show data source
RTECS
UT6360000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) 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
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥98.0% (NT) expand Show data source
95% expand Show data source
98% expand Show data source
98+% expand Show data source
Grade
for TLC derivatization expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Ignition Residue
≤0.1% expand Show data source
Quality
for spectrophotometric det. of phosphorus-containing pesticides expand Show data source
Empirical Formula (Hill Notation)
C12H10N2O2 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02101766 external link
Crystalline
Purity: 98%
Reagent for the detection of phosgene and for the chromatographic detection of acylating and alkylating agents.
MP Biomedicals - 05203524 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - N14204 external link
Application
Used in tests for alkylating agents1 and in a spectroscopic method for phosgene determination.2
Packaging
10, 100 g in poly bottle
Sigma Aldrich - 73210 external link
Application
for the detection of epoxides and methylating reagents; for spectrophotometric determination of phosphorus-containing pesticides1,2
Other Notes
Reagent for the determination of alkylating agents3,4,5,6

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Dixon, B.E. and Hands, G.C., Analyst , 84 : 463 (1959).
  • • Cancer Res. , 30 : 1651 (1970).
  • • Reagent for the determination of phosgene: Analyst, 84, 463 (1959); and other acylating or alkylating species: Talanta, 13, 1151 (1966); Cancer Research, 30, 1651 (1970); 31, 901 (1971).
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PATENTS

PATENTS

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INTERNET

INTERNET

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