acenaphthylene

• ChemBase ID: 107914
• Molecular Formular: C12H8
• Molecular Mass: 152.19192
• Monoisotopic Mass: 152.06260026
• SMILES: c1cc2c3c(C=Cc3ccc2)c1
• Canonical SMILES: c1cc2cccc3c2c(c1)C=C3
• InChI: InChI=1S/C12H8/c1-3-9-4-2-6-11-8-7-10(5-1)12(9)11/h1-8H
• InChIKey: HXGDTGSAIMULJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: acenaphthylene
• IUPAC Traditional name: acenaphthylene
• Synonyms: Acenaphthylene solution; Acenaphthylene; Cycopenta(de)naphthalene; Acenaphthalene; ACENAPHTHYLENE; Cyclopenta[de]naphthalene; NSC 59821; Acenaphthyene; aceNaphthalene; 苊烯 溶液; 苊烯

Database IDs

• CAS Number: 208-96-8
• EC Number: 203-806-2; 200-659-6; 205-917-1
• MDL Number: MFCD00003806
• Beilstein Number: 774092
• PubChem SID: 24865923; 24872113; 162095076; 24891309; 24864948; 24862993
• PubChem CID: 9161
• CHEBI ID: 33081
• Chemspider ID: 8807
• Unique Ingredient Identifier: 1Z25C36811
• Wikipedia Title: Acenaphthylene

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.3293178
• LogD (pH = 7.4): 3.3293178
• Log P: 3.3293178
• Molar Refractivity: 51.905 cm^3
• Polarizability: 20.9428 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Insoluble in water; soluble in chloroform; very soluble in benzene; very soluble in diethyl ether; very soluble in ethanol
• Apperance: Yellow crystals
• Melting Point: 78-82 °C(lit.); 91.8°C; 92-93°C
• Boiling Point: 265-275°C; 280 °C(lit.); 280°C
• Flash Point: -.4 °F; ?°C; 122 °C; -18 °C; 251.6 °F
• Density: 0.8987 g cm^-3; 0.899 g/mL at 25 °C(lit.)

Safety Information

• RTECS: AB1254000
• European Hazard Symbols: Flammable (F); Nature polluting (N); Toxic (T); Harmful (Xn)
• UN Number: 1145; 1230; 3077
• German water hazard class: 2; 3
• Hazard Class: 3; 9
• Packing Group: 2; 3
• Risk Statements: 11-23/24/25-39/23/24/25; 11-38-50/53-65-67; 22-36/37/38; R:45-36/37/38-58; R22 R36 R37 R38
• Safety Statements: 26-36/37/39; 7-16-36/37-45; 9-16-25-33-60-61-62; S:28-29-36/37/39-45-53-61; S26 S36 S37 S39
• GHS Pictograms: GHS02; GHS06; GHS07; GHS08; GHS09
• GHS Signal Word: Danger; Warning
• GHS Hazard statements: H225-H304-H315-H336-H410; H301-H311-H331-H370; H302-H315-H319-H335
• GHS Precautionary statements: P210-P261-P273-P301 + P310-P331-P501; P260-P280-P301 + P310-P311; P261-P305 + P351 + P338
• 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

Product Information

• Purity: ~80% (GC); ≥99%; 75%; 95+%; 97%
• Concentration: 100 ng/μL in cyclohexane; 5000 μg/mL in methanol
• Grade: analytical standard; analytical standard, for environmental analysis; technical
• Packaging: ampule of 1 mL; ampule of 100 mg
• Impurities: 20% acenaphthene
• Empirical Formula (Hill Notation): C12H8

DETAILS

MP Biomedicals - 05205457

MP Biomedicals Rare Chemical collection

Sigma Aldrich - A805

Packaging
5, 100 g in glass bottle

Sigma Aldrich - 416703

Packaging
100 mg in glass bottle

Toronto Research Chemicals - A130750

Polycyclic aromatic hydrocarbons as carcinogenic agents.

REFERENCES

• Hansen, B., et al.: Environ. Toxicol. Chem., 18, 772 (1999)
• Czub, G., et al.: Environ. Sci. Technol., 38, 2406 (1999)