1-methylnaphthalene

• ChemBase ID: 125163
• Molecular Formular: C11H10
• Molecular Mass: 142.1971
• Monoisotopic Mass: 142.07825032
• SMILES: c1cccc2cccc(c12)C
• Canonical SMILES: Cc1cccc2c1cccc2
• InChI: InChI=1S/C11H10/c1-9-5-4-7-10-6-2-3-8-11(9)10/h2-8H,1H3
• InChIKey: QPUYECUOLPXSFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methylnaphthalene
• IUPAC Traditional name: 1-methylnaphthalene
• Synonyms: α-methylnaphthalene; 1-Methylnaphthalene; 1-Methylnaphthalene; Naphthalene-1-sulfonic acid hydrate; 1-甲基萘; 萘-1-磺酸水合物

Database IDs

• CAS Number: 6036-48-2; 90-12-0
• EC Number: 201-610-1; 201-966-8
• MDL Number: MFCD00004034; MFCD00003987
• Beilstein Number: 506793
• Merck Index: 146376
• PubChem SID: 24869410; 24867849; 24901543; 162219513; 24897036; 24885456
• PubChem CID: 7002
• CHEBI ID: 50717
• CHEMBL: 383808
• Chemspider ID: 6736
• FEMA ID: 3193
• KEGG ID: C14082
• Wikipedia Title: 1-Methylnaphthalene
• Council of Europe Number: 11009
• Flavis Number: 1.014

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: 19.82771 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Liquid
• Melting Point: -22 °C(lit.); -22°C; -22°C; 89-91°C(dried)
• Boiling Point: 240-243 °C(lit.); 240-243°C; 240-243°C
• Flash Point: 179.6 °F; 82 °C; 82°C(179°F)
• Auto Ignition Point: 984 °F
• Density: 1.001 g/mL; 1.001 g/mL at 25 °C(lit.); 1.024
• Refractive Index: 1.6150; n20/D 1.615(lit.)
• Vapor Pressure: 4.91
• Organoleptic: earthy

Safety Information

• RTECS: QJ9630000
• European Hazard Symbols: Corrosive (C); Nature polluting (N); X; Harmful (Xn)
• UN Number: 3082; UN2585; UN3082
• German water hazard class: 2
• Hazard Class: 8; 9
• Packing Group: 3; III
• Risk Statements: 22-36/37/38-42/43-51/53; 22-36/38-51/53; 34; R22 R42 R43
• Safety Statements: 20-26-36/37/39-45; 23-26-36/37-45-61; 26-36/37-61; S7 S36 S37 S39
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS06; GHS07; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319-H227-H401-H411; H302-H315-H319-H334-H335; H302-H315-H319-H334-H335-H411; H314-H318
• GHS Precautionary statements: P210-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P261-P273-P305 + P351 + P338-P342 + P311; P261-P305 + P351 + P338-P342 + P311
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3082 9/PG 3

Pharmacology Properties

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

Product Information

• Purity: ≥90%; ≥97.0% (GC); 95%; 96%; 98%
• Grade: analytical standard; analytical standard, for environmental analysis; Halal; Kosher; NI; purum
• Packaging: ampule of 500 mg
• Impurities: ≤3% 2-methylnaphthalene
• Linear Formula: C10H7CH3

DETAILS

Sigma Aldrich - W319309

Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
5 kg in poly drum

Sigma Aldrich - M56808

Packaging
100, 500 g in poly bottle
5 g in glass bottle