7-chloro-2-methylquinoline

• ChemBase ID: 9846
• Molecular Formular: C10H8ClN
• Molecular Mass: 177.63022
• Monoisotopic Mass: 177.03452694
• SMILES: c1c(cc2c(c1)ccc(n2)C)Cl
• Canonical SMILES: Clc1ccc2c(c1)nc(cc2)C
• InChI: InChI=1S/C10H8ClN/c1-7-2-3-8-4-5-9(11)6-10(8)12-7/h2-6H,1H3
• InChIKey: WQZQFYRSYLXBGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-2-methylquinoline
• IUPAC Traditional name: 7-chloro-2-methylquinoline
• Synonyms: 7-Chloroquinaldine; 7-Chloro-2-methylquinoline; 7-Chloroquinaldine; 7-Chloro-2-methylquinoline; 7-Chloroquinaldine; 7-氯-2-甲基喹啉; 7-氯喹哪啶

Database IDs

• CAS Number: 4965-33-7
• MDL Number: MFCD00075436
• Beilstein Number: 115318
• PubChem SID: 24861932; 160973153; 24854439
• PubChem CID: 138395

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8418026
• LogD (pH = 7.4): 2.8659978
• Log P: 2.8663154
• Molar Refractivity: 49.3756 cm^3
• Polarizability: 20.59601 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74-78 °C(lit.); 74-78°C; 75 - 77°C; 75-77 °C
• Boiling Point: 87°C/0.75mm
• Hydrophobicity(logP): 3.304

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥99.0% (GC); 95%; 98%; 99%
• Grade: puriss.
• Empirical Formula (Hill Notation): C10H8ClN

DETAILS

Sigma Aldrich - 357669

Packaging
1, 5 g in glass bottle