2-methylquinoline

• ChemBase ID: 69581
• Molecular Formular: C10H9N
• Molecular Mass: 143.18516
• Monoisotopic Mass: 143.07349929
• SMILES: n1c(ccc2ccccc12)C
• Canonical SMILES: Cc1ccc2c(n1)cccc2
• InChI: InChI=1S/C10H9N/c1-8-6-7-9-4-2-3-5-10(9)11-8/h2-7H,1H3
• InChIKey: SMUQFGGVLNAIOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylquinoline
• IUPAC Traditional name: quinaldine
• Synonyms: Quinaldine; α-methylquinoline; chinaldine; khinaldin; 2-Methylquinoline; 2-Methylquinoline; QUINALDINE; Quinaldine; 喹哪啶; 2-甲基喹啉; 喹哪啶

Database IDs

• CAS Number: 91-63-4
• EC Number: 202-085-1
• MDL Number: MFCD00006756
• Beilstein Number: 110309
• Merck Index: 148047
• PubChem SID: 162035307; 24853501; 24899328
• PubChem CID: 7060
• CHEMBL: 194931
• Chemspider ID: 13870160
• Wikipedia Title: Quinaldine

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1056225
• LogD (pH = 7.4): 2.2598863
• Log P: 2.2622707
• Molar Refractivity: 44.5708 cm^3
• Polarizability: 18.842726 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Insoluble in water
• Apperance: Clear to yellow oily liquid
• Melting Point: -2°C; -2°C; -9--3 °C(lit.)
• Boiling Point: 105-107 °C/10 mmHg(lit.); 247-248°C; 248 °C(lit.); 248°C
• Flash Point: 174.2 °F; 79 °C; 79°C(174°F)
• Density: 1.058; 1.058 g/cm^3; 1.058 g/mL at 25 °C(lit.); 1.06 g/ml
• Refractive Index: 1.6120; n20/D 1.611; n20/D 1.612(lit.)

Safety Information

• Storage Condition: Room Temperature (15-30°C), Protect from light
• Storage Warning: IRRITANT; Light Sensitive
• RTECS: UZ9625000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 21/22; 21/22-36/37/38; R:22-27; R21/22 R34
• Safety Statements: 26-36/37; 36; S:36/37/39
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• Main Hazard: Harmful (Xn), Corrosive (C)
• NFPA704:
  

  2

  2

  0
• GHS Hazard statements: H302 + H312; H302-H312-H315-H319-H335-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A; P280
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Pharmacology Properties

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

Product Information

• Purity: ~98%; ≥90% (GC); ≥95%; ≥95.0% (GC); ≥97.0% (GC); 95+%; 97%; 97+%
• Grade: purum
• Impurities: ≤0.5% S
• Empirical Formula (Hill Notation): C10H9N

DETAILS

MP Biomedicals - 02152005

Purity: ~98%
1 ml = approx. 1.06 g

Sigma Aldrich - Q809

Packaging
500 g in glass bottle

Sigma Aldrich - 22550

Caution
may discolor to brown upon storage
Packaging
1 L in glass bottle
250 mL in glass bottle

Sigma Aldrich - Q2125

包装
1 L in poly bottle
500 mL in poly bottle