1-Nitropyrene

Catalog Number

ACM5522430

Product Name

1-Nitropyrene

Structure

CAS

5522-43-0

Category

Heterocyclic Organic Compound

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

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

Decomposition

When heated to decomposition it emits toxic fumes of /nitrogen oxides/.

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.

H-Bond Acceptor

2

H-Bond Donor

0

Heavy Atom Count

19

Hydrogen Bond Acceptor Count

2

Hydrogen Bond Donor Count

0

Isotope Atom Count

0

LogP

5.06 (LogP);log Kow= 5.06

MDL Number

MFCD00004138

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

MSDS

COA

Spec Sheet