CAS 85-01-8 Phenanthrene - Materials / Alfa Chemistry

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Phenanthrene

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Catalog Number

ACM85018

Product Name

Phenanthrene

Structure

CAS

85-01-8

Category

Carbon Nanomaterials

Synonyms

Phenanthren

Description

Phenanthrene is a polycyclic aromatic hydrocarbon (PAH) which consists of three benzene rings that are prepared by Bardhan-Sengupta phenanthrene synthesis. Its properties include low volatility, high toxicity and resistance to microbial biodegradation.

IUPAC Name

phenanthrene

Molecular Weight

178.23

Molecular Formula

C14H10

Canonical SMILES

c1ccc2c(c1)ccc3ccccc23

InChI

1S/C14H10/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13/h1-10H,YNPNZTXNASCQKK-UHFFFAOYSA-N

InChI Key

YNPNZTXNASCQKK-UHFFFAOYSA-N

Boiling Point

642 °F at 760 mm Hg (NTP, 1992)

Melting Point

98-100 °C (lit.)

Flash Point

340 °F (NTP, 1992);171 °C (340 °F) open cup;340°F

Density

1.025 (NTP, 1992);1.179 at 25 °C;1.025

Solubility

less than 1 mg/mL at 79° F (NTP, 1992);6.45e-06 M;In water, 1.10 mg/L at 25 deg (average of 14 measured values);In water, 1.15 mg/L at 25 °C;In water, 1.6 mg/L at 15 °C; 0.42 mg/L at 8.5 °C; 0.82 mg/L at 21 °C; 1.3 mg/L at 30 °C; In seawater: 0.6 mg/L at 22 °C;Soluble in organic solvents, especially in aromatic hydrocarbons. One gram dissolves in 60 mL cold, 10 mL boiling 95% alcohol, 25 mL absolute alcohol, 2.4 mL toluene or carbon tetrachloride, 2 mL benzene, 1 mL carbon disulfide, 3.3 mL anhydr ether. Soluble in glacial acetic acid.;Soluble in ethanol, diethyl ether, acetone, benzene, and carbon disulfide.

Storage

room temp

Color/Form

Monoclinic plates from alcohol;Colorless, shining crystals;Leaves (sublimes)

Complexity

174

Covalently-Bonded Unit Count

Defined Atom Stereocenter Count

EC Number

201-581-5

Exact Mass

178.0782

Form

crystals

Formal Charge

Heat of Vaporization

75.50 kJ/mol at 25 °C

Heavy Atom Count

Hydrogen Bond Acceptor Count

Hydrogen Bond Donor Count

Isotope Atom Count

Log P

4.46 (LogP);log Kow = 4.46

MDL Number

MFCD00001168

MeSH Entry Terms

phenanthrene

Monoisotopic Mass

178.0782

NSC Number

26256

Odor

Faint aromatic odor

Other Experimental

Isomeric with anthracene; sublimes in high vacuum;Can be hydrogenated, nitrated, sulfonated, and halogenated at various positions; Forms a 9,10-ozonide from which a 2,2'-diformyl diphenyl can be obtained; Lithium, sodium, and potassium add at the 9,10- position; reacts with Nitrogen oxide and Nitrogen dioxide to form nitro derivatives.;Heat of formation: 116.2 kJ/mol (solid); 207.5 kJ/mol (gas). Molar entropy: 215.1 J/mol-K. Heat capacity: 220.6 J/mol-K;Heat of fusion: 16.46 kJ/mol;Sublimation pressure = 0.025 Pa at 300 K;Solutions exhibit a blue fluorescence;/Phenanthrene/ does not contain a group amenable to hydrolysis.;Henry's Law constant = 4.23X10-5 atm-cu m/mol at 25 °C;Hydroxyl radical reaction rate constant = 2.71X10-11 cu cm/molec-sec at 25 °C

Packaging

1, 5 g in glass bottle

Refractive Index

Max absorption (heptane): 187.5 nm (log e = 4.48); 211.5 nm (log e= 4.57); Index of refraction: 1.59427; sadtler reference number: 810 (IR, prism); 8035 (IR, grating);Index of refraction: 1.5943

Rotatable Bond Count

Stability

Stable under recommended storage conditions.

Topological Polar Surface Area

0 Å²

UNII

448J8E5BST

UN Number

1137

Vapor Density

6.14 (NTP, 1992) (Relative to Air);6.15 (Air = 1) at boiling point of phenanthrene;6.14

Vapor Pressure