2-methylnaphthalene

• ChemBase ID: 110718
• Molecular Formular: C11H10
• Molecular Mass: 142.1971
• Monoisotopic Mass: 142.07825032
• SMILES: Cc1cc2ccccc2cc1
• Canonical SMILES: Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C11H10/c1-9-6-7-10-4-2-3-5-11(10)8-9/h2-8H,1H3
• InChIKey: QIMMUPPBPVKWKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylnaphthalene
• IUPAC Traditional name: 2-methylnaphthalene
• Synonyms: β-Methylnaphthalene; 2-Methylnaphthalene; 2-Methylnaphthalene (β); 2-METHYLNAPHTHALENE; β-甲基萘; 2-甲基萘; 2-甲基萘 (β)

Database IDs

• CAS Number: 91-57-6
• EC Number: 202-078-3
• MDL Number: MFCD00004118
• Beilstein Number: 906859
• PubChem SID: 162096492; 24897037; 24884864; 24867811; 24869412
• PubChem CID: 7055

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.476144
• LogD (pH = 7.4): 3.476144
• Log P: 3.476144
• Molar Refractivity: 47.5494 cm^3
• Polarizability: 19.827105 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 31-35°C; 34.6°C; 34-36 °C(lit.)
• Boiling Point: 241°C; 241-242 °C(lit.); 241-243°C
• Flash Point: 208.4 °F; 97°C(206°F); 98 °C
• Density: 1 g/mL at 25 °C(lit.); 1.001; 1.0058 g/ml

Safety Information

• RTECS: QJ9635000
• European Hazard Symbols: Nature polluting (N); X; Harmful (Xn)
• UN Number: 3077; UN3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3; III
• Risk Statements: 22-36/37/38-51/53; 22-36/38-51/53; R:22
• Safety Statements: 26-36/37-61; 26-37/39-61; S:36/37/39
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H411-H401; H302-H315-H319-H335-H411
• GHS Precautionary statements: P261-P273-P305 + P351 + P338; P280-P301+P310-P305+P351+P338-P302+P352-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Pharmacology Properties

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

Product Information

• Purity: ≥95.0% (GC); 97%; 98%
• Grade: analytical standard; analytical standard, for environmental analysis; purum
• Packaging: ampule of 1000 mg
• Impurities: ~2% 1-methylnaphthalene
• Linear Formula: C10H7CH3
• Empirical Formula (Hill Notation): C11H10

DETAILS

MP Biomedicals - 05216036

MP Biomedicals Rare Chemical collection

Sigma Aldrich - M57006

Packaging
100, 500 g in glass bottle