Phenanthrene

• CAS: 85-01-8
• Catalog Number: ACM85018
• Category: Organic & Printed Electronics
• Molecular Weight: 178.23
• Molecular Formula: C14H10
• 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.
• Synonyms: Phenanthren
• IUPAC Name: phenanthrene
• 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
• Assay: ≥99.5%
• Color/Form: Monoclinic plates from alcohol;Colorless, shining crystals;Leaves (sublimes)
• Complexity: 174
• Covalently-Bonded Unit Count: 1
• Decomposition: Hazardous decomposition products formed under fire conditions - Carbon oxides.;When heated to decomposition it emits acrid smoke & fumes.
• Defined Atom Stereocenter Count: 0
• EC Number: 201-581-5
• Exact Mass: 178.0782
• Form: crystals
• Formal Charge: 0
• Grade: sublimed grade
• H-Bond Acceptor: 0
• H-Bond Donor: 0
• Heat of Vaporization: 75.50 kJ/mol at 25 °C
• Heavy Atom Count: 14
• Hydrogen Bond Acceptor Count: 0
• Hydrogen Bond Donor Count: 0
• Isotope Atom Count: 0
• LogP: 4.46 (LogP);log Kow = 4.46
• MDL Number: MFCD00001168
• 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
• Quality Level: 100
• 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: 0
• Stability: Stable under recommended storage conditions.
• Topological Polar Surface Area: 0 Ų
• 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: 1 mm Hg at 68 °F (NTP, 1992);1.21e-04 mmHg;1.21X10-4 mm Hg at 25 °C;1 mmHg
• XLogP3: 4.5
• XLogP3-AA: 4.5

Custom Q&A

What is the molecular formula of phenanthrene?

The molecular formula of phenanthrene is C14H10.

What is the molecular weight of phenanthrene?

The molecular weight of phenanthrene is 178.23 g/mol.

What is the IUPAC name of phenanthrene?

The IUPAC name of phenanthrene is phenanthrene.

What is the InChI of phenanthrene?

The InChI of phenanthrene is InChI=1S/C14H10/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13/h1-10H.

What is the InChIKey of phenanthrene?

The InChIKey of phenanthrene is YNPNZTXNASCQKK-UHFFFAOYSA-N.

What is the canonical SMILES of phenanthrene?

The canonical SMILES of phenanthrene is C1=CC=C2C(=C1)C=CC3=CC=CC=C32.

What is the CAS number of phenanthrene?

The CAS number of phenanthrene is 85-01-8.

What is the EC number of phenanthrene?

The EC number of phenanthrene is 201-581-5.

What is the UNII of phenanthrene?

The UNII of phenanthrene is 448J8E5BST.

What is the ChEMBL ID of phenanthrene?

The ChEMBL ID of phenanthrene is CHEMBL46730.