6-chloro-2-methylquinoline

• ChemBase ID: 9847
• Molecular Formular: C10H8ClN
• Molecular Mass: 177.63022
• Monoisotopic Mass: 177.03452694
• SMILES: c1(ccc2c(c1)ccc(n2)C)Cl
• Canonical SMILES: Clc1ccc2c(c1)ccc(n2)C
• InChI: InChI=1S/C10H8ClN/c1-7-2-3-8-6-9(11)4-5-10(8)12-7/h2-6H,1H3
• InChIKey: OCCIBGIEIBQGAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-methylquinoline
• IUPAC Traditional name: 6-chloro-2-methylquinoline
• Synonyms: 6-Chloro-2-methylquinoline; 6-Chloroquinaldine; 6-氯-2-甲基喹啉

Database IDs

• CAS Number: 92-46-6
• MDL Number: MFCD00051735
• PubChem SID: 160973154; 24883639
• PubChem CID: 135965

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8444266
• LogD (pH = 7.4): 2.8660326
• Log P: 2.8663154
• Molar Refractivity: 49.3756 cm^3
• Polarizability: 20.59297 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94-96°C; 94-98 °C(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41
• Safety Statements: 26-39
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 99%
• Empirical Formula (Hill Notation): C10H8ClN

DETAILS

Sigma Aldrich - 649260

Packaging
5, 25 g in glass bottle