pentacyclo[10.6.2.02,7.08,20.015,19]icosa-1(18),2,4,6,8,10,12,14,16,19-decaene

• ChemBase ID: 126083
• Molecular Formular: C20H12
• Molecular Mass: 252.30928
• Monoisotopic Mass: 252.09390038
• SMILES: c1ccc2ccc3cccc4c3c2c1c1c4cccc1
• Canonical SMILES: c1ccc2c(c1)c1cccc3c1c1c2cccc1cc3
• InChI: InChI=1S/C20H12/c1-2-8-16-15(7-1)17-9-3-5-13-11-12-14-6-4-10-18(16)20(14)19(13)17/h1-12H
• InChIKey: TXVHTIQJNYSSKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentacyclo[10.6.2.0^2,^7.0^8,^2^0.0^1^5,^1^9]icosa-1(18),2,4,6,8,10,12,14,16,19-decaene
• IUPAC Traditional name: benzo(E)pyrene
• Synonyms: 1,2-Benzpyrene; 4,5-Benzpyrene; Benzo[e]pyrene; Benzo[e]pyrene solution; Benzo(e)pyrene; 1,2-苯并芘; 4,5-苯并芘; 苯并[e]芘; 苯并[e]芘 溶液

Database IDs

• CAS Number: 192-97-2
• EC Number: 205-892-7; 203-806-2
• MDL Number: MFCD00003605
• Beilstein Number: 1911334
• PubChem SID: 162220424; 24891539; 24892169; 24867865; 24863000
• PubChem CID: 9128
• CHEBI ID: 34567
• CHEMBL: 1371125
• Chemspider ID: 8774
• KEGG ID: C14435
• Wikipedia Title: Benzo(e)pyrene

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.273404
• LogD (pH = 7.4): 5.273404
• Log P: 5.273404
• Molar Refractivity: 83.1728 cm^3
• Polarizability: 37.740307 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 177-180 °C(lit.)
• Flash Point: -.4 °F; -18 °C; 228.6°C (443.48°F)
• Density: 1.286 g/cm^3

Safety Information

• RTECS: DJ4200000
• European Hazard Symbols: Flammable (F); Nature polluting (N); Toxic (T); Harmful (Xn)
• UN Number: 1145; 3077
• German water hazard class: 2; 3
• Hazard Class: 3; 9
• Packing Group: 2; 3
• Risk Statements: 11-38-50/53-65-67; 45-50/53
• Safety Statements: 53-45-60-61; 9-16-25-33-60-61-62
• GHS Pictograms: GHS02; GHS07; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H304-H315-H336-H410; H350-H410
• GHS Precautionary statements: P201-P273-P308 + P313-P501; P210-P261-P273-P301 + P310-P331-P501
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter; Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 1145 3/PG 2; UN 3077 9/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 99%
• Concentration: 100 ng/μL in cyclohexane
• Grade: analytical standard; analytical standard, for environmental analysis; BCR® certified Reference Material
• Packaging: ampule of 25 mg
• Empirical Formula (Hill Notation): C20H12

DETAILS

Sigma Aldrich - B10102

Packaging
25, 100 mg in glass bottle

Sigma Aldrich - BCR050

Legal Information
BCR is a registered trademark of European Commission