4-[(4-nitrophenyl)methyl]pyridine

• ChemBase ID: 89658
• Molecular Formular: C12H10N2O2
• Molecular Mass: 214.22
• Monoisotopic Mass: 214.07422757
• 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

NAMES AND DATABASE IDS

Names

• 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

Database IDs

• CAS Number: 1083-48-3
• EC Number: 214-108-2
• MDL Number: MFCD00006445
• Beilstein Number: 170877
• PubChem SID: 162076521; 24897489; 24886523
• PubChem CID: 14129

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.602185
• LogD (pH = 7.4): 2.7842681
• Log P: 2.7873516
• Molar Refractivity: 59.9588 cm^3
• Polarizability: 22.641 Å^3
• Polar Surface Area: 56.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69-71 °C; 69-71 °C(lit.); 69-71°C; 69-72°C; 70 - 72°C
• Hydrophobicity(logP): 2.455

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: Light Sensitive
• RTECS: UT6360000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (NT); 95%; 98%; 98+%
• Grade: for TLC derivatization
• Ignition Residue: ≤0.1%
• Quality: for spectrophotometric det. of phosphorus-containing pesticides
• Empirical Formula (Hill Notation): C12H10N2O2

DETAILS

MP Biomedicals - 02101766

Crystalline
Purity: 98%
Reagent for the detection of phosgene and for the chromatographic detection of acylating and alkylating agents.

MP Biomedicals - 05203524

MP Biomedicals Rare Chemical collection

Sigma Aldrich - N14204

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

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

• 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).