2-ethylnaphthalene

• ChemBase ID: 104991
• Molecular Formular: C12H12
• Molecular Mass: 156.22368
• Monoisotopic Mass: 156.09390038
• SMILES: CCc1ccc2ccccc2c1
• Canonical SMILES: CCc1ccc2c(c1)cccc2
• InChI: InChI=1S/C12H12/c1-2-10-7-8-11-5-3-4-6-12(11)9-10/h3-9H,2H2,1H3
• InChIKey: RJTJVVYSTUQWNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethylnaphthalene
• IUPAC Traditional name: 2-ethylnaphthalene
• Synonyms: 2-Ethylnaphthalene; 2-ETHYLNAPHTHALENE; 2-乙基萘

Database IDs

• CAS Number: 939-27-5
• EC Number: 213-360-0
• MDL Number: MFCD00004127
• Beilstein Number: 1903545
• PubChem SID: 162091992; 24894533
• PubChem CID: 13652

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.9207127
• LogD (pH = 7.4): 3.9207127
• Log P: 3.9207127
• Molar Refractivity: 52.1504 cm^3
• Polarizability: 21.666744 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -70 °C(lit.)
• Boiling Point: 251-252 °C(lit.)
• Flash Point: 104 °C; 219.2 °F
• Density: 0.99 g/ml; 0.992 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.599(lit.)
• Fluorescence: λex 300 nm; λem 335 nm in ethanol

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: QJ6960000
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Pharmacology Properties

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

Product Information

• Purity: ≥99%
• Linear Formula: C10H7C2H5

DETAILS

MP Biomedicals - 05212169

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02158004

1 ml = approx. 0.99 g

Sigma Aldrich - E40005

Packaging
5, 25 g in glass bottle