pyrene

• ChemBase ID: 111287
• Molecular Formular: C16H10
• Molecular Mass: 202.2506
• Monoisotopic Mass: 202.07825032
• SMILES: c1cc2c3c(ccc4cccc(cc2)c34)c1
• Canonical SMILES: c1cc2ccc3c4c2c(c1)ccc4ccc3
• InChI: InChI=1S/C16H10/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14/h1-10H
• InChIKey: BBEAQIROQSPTKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyrene
• IUPAC Traditional name: pyrene
• Synonyms: PYRENE, REAGENT GRADE; benzo[def]phenanthrene; Pyrene; Pyrene; 芘; 苯并[def]菲

Database IDs

• CAS Number: 129-00-0
• EC Number: 204-927-3
• MDL Number: MFCD00004136
• Beilstein Number: 1307225
• Merck Index: 147963
• PubChem SID: 24892200; 24872119; 24880620; 162096683; 24848024; 24888024; 24851146; 24864956; 24872173
• PubChem CID: 31423
• CHEBI ID: 39106
• CHEMBL: 279564
• Chemspider ID: 29153
• KEGG ID: C14335
• Wikipedia Title: Pyrene

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.2839274
• LogD (pH = 7.4): 4.2839274
• Log P: 4.2839274
• Molar Refractivity: 66.7226 cm^3
• Polarizability: 30.026266 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 0.135 mg/l in water
• Apperance: colorless solid(yellow impurities are often found at trace levels in many samples).; crystalline
• Melting Point: 145-148 °C; 145-148 °C (418-421 K); 145-148 °C(lit.); 148-152°C; 149-151 °C; 151-154 °C; 156°C
• Boiling Point: 393°C; 393°C; 404 °C (677 K)
• Flash Point: >200 °C; >392 °F; 11 °C; 208°C(406°F); 51.8 °F; non-flammable
• Density: 1.271; 1.271 g/ml
• Fluorescence: λex 338 nm; λem 375 nm in DMSO

Safety Information

• RTECS: UR2450000
• European Hazard Symbols: Flammable (F); Nature polluting (N); Toxic (T); X; Harmful (Xn)
• UN Number: 1230; 3077
• German water hazard class: 1; 2
• Hazard Class: 3; 9
• Packing Group: 2; 3
• Risk Statements: 11-23/24/25-39/23/24/25-51/53; 20-53; 36/37/38-45-53; 40-52/53; 50/53; R:45-58
• Safety Statements: 16-36/37-45-61; 24/25-26-36; 36/37-61; 36-61; 60-61; S:45-53-61
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS06; GHS07; GHS08; GHS09
• GHS Signal Word: Danger; Warning
• Main Hazard: irritant
• NFPA704:
  

  1

  2
• GHS Hazard statements: H225-H301-H311-H331-H370-H411; H319-H410; H332-H413; H351-H412; H410
• GHS Precautionary statements: P210-P260-P273-P280-P301 + P310-P311; P261-P273-P271-P304+P340-P312-P501A; P273-P281; P273-P305 + P351 + P338-P501; P273-P501
• Personal Protective Equipment: Eyeshields, Gloves
• RID/ADR: UN 1230 3/PG 2; UN 3077 9/PG 3
• Storage Temperature: 2-8°C

Pharmacology Properties

• Gene Information: human ... CYP1A2(1544)

Product Information

• Purity: ~90% (GC); ≥97.0% (GC); ≥99.0% (GC); 95%; 98%; 99%
• Concentration: 1000 μg/mL in methanol; 200 μg/mL in methylene chloride
• Grade: analytical standard; BCR® certified Reference Material; certified reference material; for fluorescence; puriss. p.a.; purum; REAGENT; technical; TraceCERT®
• Packaging: ampule of 1 mL; ampule of 5000 mg
• Cation Traces: Ca: ≤50 mg/kg; Cd: ≤50 mg/kg; Co: ≤50 mg/kg; Cr: ≤50 mg/kg; Cu: ≤50 mg/kg; Fe: ≤50 mg/kg; K: ≤50 mg/kg; Mg: ≤50 mg/kg; Mn: ≤50 mg/kg; Na: ≤50 mg/kg; Ni: ≤50 mg/kg; Pb: ≤50 mg/kg; Zn: ≤50 mg/kg
• Shelf Life: (limited shelf life, expiry date on the label)
• Quality: sublimed
• Empirical Formula (Hill Notation): C16H10

DETAILS

MP Biomedicals - 05218509

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 82648

Analysis Note
In addition to the emission maximum at 375 nm, there are lower maxima at 395, 385, 380, 415 and 445 nm.

Sigma Aldrich - 185515

Packaging
1, 25, 100 g in glass bottle

Sigma Aldrich - 571245

Packaging
1 g in glass bottle

Sigma Aldrich - 131598

Packaging
100, 500 g in glass bottle

Sigma Aldrich - 18868

Analysis Note
This certified reference material (CRM) is produced and certified in accordance with ISO/IEC 17025 and ISO Guide 34. This CRM is traceable to NIST SRM.
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

Sigma Aldrich - 82650

Analysis Note
In addition to the emission maximum at 375 nm, there are lower maxima at 395, 385, 380, 415 and 445 nm.
General description
May contain some tetracene.

Sigma Aldrich - BCR177R

Legal Information
BCR is a registered trademark of European Commission

Sigma Aldrich - 82652

General description
may contain some tetracene