phenanthrene

• ChemBase ID: 5997
• Molecular Formular: C14H10
• Molecular Mass: 178.2292
• Monoisotopic Mass: 178.07825032
• SMILES: c1cccc2c1c1c(cc2)cccc1
• Canonical SMILES: c1ccc2c(c1)c1ccccc1cc2
• InChI: InChI=1S/C14H10/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13/h1-10H
• InChIKey: YNPNZTXNASCQKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: phenanthrene
• IUPAC Traditional name: phenanthrene
• Synonyms: Phenanthrene; Phenanthrene solution; PHENANTHRENE; Phenantrin; 菲; 菲 溶液

Database IDs

• CAS Number: 85-01-8
• EC Number: 266-028-2; 201-581-5; 203-806-2; 200-838-9
• MDL Number: MFCD00001168
• Beilstein Number: 1905428
• Merck Index: 147212
• PubChem SID: 24872187; 24898162; 24872118; 160969422; 24898161; 24887197; 24864953; 24855775; 99444852
• PubChem CID: 995
• KEGG ID: C11422
• Unique Ingredient Identifier: 448J8E5BST
• Wikipedia Title: Phenanthrene

CALCULATED PROPERTIES

JChem

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.9521992
• LogD (pH = 7.4): 3.9521992
• Log P: 3.9521992
• Molar Refractivity: 58.9584 cm^3
• Polarizability: 25.773977 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 4.55
• LOG S: -5.72
• Solubility (Water): 3.41e-04 g/l

PROPERTIES

Physical Property

• Solubility: 1.6 mg/L in water; Soluble in alcohol, benzene, toluene, and glacial acetic acid
• Apperance: brown platelets (fine); Colorless solid; sublimed
• Melting Point: 101°C; 30 - 180 °C; 95-101°C; 96-98 °C; 97-101°C; 98-100 °C; 98-100 °C(lit.)
• Boiling Point: >= 250 °C at 1013.25 hPa; 332°C; 336-340°C; 340 °C(lit.); 340°C
• Flash Point: -.4 °F; > 200 °C (Cleveland open cup ASTM D 92); 11 °C; 171°C (339.8°F); 171°C(339°F); -18 °C; 51.8 °F
• Auto Ignition Point: > 500 °C at 1013.25 hPa
• Density: 0.980; 1.063; 1.063 g/mL at 25 °C(lit.); 1.15 - 1.4 g/cm^3 at 20 °C; 1.179; 1.18 g/cm^3
• Vapor Pressure: < .1 hPa at 20 °C (calculated)
• Fluorescence: λex 254 nm; λem 378 nm in cyclohexane

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: Harmful/Irritant/Light Sensitive/Store under Argon
• RTECS: SF7175000
• European Hazard Symbols: Flammable (F); Nature polluting (N); Toxic (T); X; Harmful (Xn)
• UN Number: 1145; 1230; 3077; UN3077
• German water hazard class: 1; 2
• Hazard Class: 3; 9
• Packing Group: 2; 3; III
• Australian Hazchem: 2X
• Risk Statements: 11-23/24/25-39/23/24/25; 11-38-50/53-65-67; 22-36/37/38-50; 22-50/53; 40; R:45; R:45-58
• Safety Statements: 16-36/37-45; 23-24/25-36/37; 26-60-61; 36-60-61; 9-16-25-33-60-61-62; S:45-53; S:45-53-61
• EU Classification: M7
• EU Hazard Identification Number: 13
• Emergency Response Guidebook(ERG) Number: 171
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS06; GHS07; GHS08; GHS09
• GHS Signal Word: Danger; Warning
• NFPA704:
  

  1

  1

  0
• GHS Hazard statements: H225-H301-H311-H331-H370-H411; H225-H304-H315-H336-H410; H302-H315-H319-H335-H410; H351; H400-H410-H302
• GHS Precautionary statements: P210-P260-P273-P280-P301 + P310-P311; P210-P261-P273-P301 + P310-P331-P501; P261-P273-P305 + P351 + P338-P501; P273-P264-P270-P301+P312-P330-P501A; P281
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves; Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1145 3/PG 2; UN 1230 3/PG 2; UN 3077 9/PG 3
• Storage Temperature: 2-8°C

Pharmacology Properties

• Gene Information: human ... CYP1A2(1544); human ... CYP1A2(1544), CYP2A6(1548)mouse ... Cyp2a5(13087)

Product Information

• Purity: ≥98%; ~90% (HPLC); ≥97.0% (HPLC); ≥99.5%; 90%; 95+%; 98%; tech. 90%
• Concentration: 100 ng/μL in cyclohexane; 200 μg/mL in methylene chloride; 5000 μg/mL in methanol
• Grade: analytical standard; analytical standard, for environmental analysis; certified reference material; for fluorescence; purum; technical; technical grade; TraceCERT®; zone-refined
• Packaging: ampule of 1 mL; ampule of 5000 mg
• Impurities: anthracene
• Empirical Formula (Hill Notation): C14H10

DETAILS

MP Biomedicals - 02195378

Crystalline
Purity: 98+%

MP Biomedicals - 05216587

MP Biomedicals Rare Chemical collection

DrugBank - DB08381

Drug information: experimental

Sigma Aldrich - P11409

Packaging
25, 100, 500 g in poly bottle

Sigma Aldrich - 695114

Packaging
1, 5 g in glass bottle

Sigma Aldrich - 260878

Packaging
500 mg in glass bottle

Sigma Aldrich - P11425

Other Notes
Contains anthracene
Packaging
100 g in poly bottle

Sigma Aldrich - 73338

General description
Certified content by quantitative NMR incl. uncertainty and expiry are given in the certificate.Download your certificate at: http://www.sigma-aldrich.com.
Legal Information
TraceCERT is a registered trademark of Sigma-Aldrich Co. LLC