NAVIGATION


1-Nitropyrene

Catalog Number
ACM5522430
CAS Number
5522-43-0
Product Name
1-Nitropyrene
Structure
Category
Small Molecule Semiconductor Building Blocks; Electroluminescence Materials
Synonyms
Pyrene, 1-nitro-
IUPAC Name
1-nitropyrene
Molecular Weight
247.25
Molecular Formula
C16H9NO2
Canonical SMILES
C1=CC2=C3C(=C1)C=CC4=C(C=CC(=C43)C=C2)[N+](=O)[O-]
InChI
InChI=1S/C16H9NO2/c18-17(19)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9H
InChI Key
ALRLPDGCPYIVHP-UHFFFAOYSA-N
Melting Point
152 °C
Purity
>98.0%(GC)
Solubility
4.77e-08 M;Very soluble in diethyl ether; soluble in ethanol and benzene at 15 °C; soluble in toluene and tetrahydrofluorenone.;In water, 0.0118 mg/l @ 25 °C
Appearance
Yellow to Amber powder to crystal
Color/Form
Yellow needles or prisms from ethanol
Complexity
377
Covalently-Bonded Unit Count
1
Defined Atom Stereocenter Count
0
EC Number
226-868-2
Exact Mass
247.0633
Formal Charge
0
Hazard Statements
H372 : Causes damage to organs through prolonged or repeated exposure.H341 : Suspected of causing genetic defects.H350 : May cause cancer.H400 : Very toxic to aquatic life.H413 : May cause long lasting harmful effects to aquatic life.
Heavy Atom Count
19
Hydrogen Bond Acceptor Count
2
Hydrogen Bond Donor Count
0
Isotope Atom Count
0
Log P
5.06 (LogP);log Kow= 5.06
MDL Number
MFCD00004138
MeSH Entry Terms
1-nitropyrene;3-nitropyrene
Monoisotopic Mass
247.0633
NSC Number
81340
Precautionary Statements
P501 : Dispose of contents/ container to an approved waste disposal plant.P273 : Avoid release to the environment.P260 : Do not breathe dust/ fume/ gas/ mist/ vapors/ spray.P270 : Do not eat, drink or smoke when using this product.P202 : Do not handle until all safety precautions have been read and understood.P201 : Obtain special instructions before use.P264 : Wash skin thoroughly after handling.P280 : Wear protective gloves/ protective clothing/ eye protection/ face protection.P391 : Collect spillage.P308 + P313 : IF exposed or concerned: Get medical advice/ attention.P405 : Store locked up.
Rotatable Bond Count
0
Signal Word
Danger
Stability
Photodecomposition to 2-propanol is readily induced by ultra-violet/ visible light.
Topological Polar Surface Area
45.8 Ų
UNII
TD1665I8Q4
XLogP3
5
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