8-chloro-2-methylquinoline

• ChemBase ID: 9848
• Molecular Formular: C10H8ClN
• Molecular Mass: 177.63022
• Monoisotopic Mass: 177.03452694
• SMILES: c1(Cl)c2c(ccc(n2)C)ccc1
• Canonical SMILES: Cc1ccc2c(n1)c(Cl)ccc2
• InChI: InChI=1S/C10H8ClN/c1-7-5-6-8-3-2-4-9(11)10(8)12-7/h2-6H,1H3
• InChIKey: VVLYDFPOGMTMFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-2-methylquinoline
• IUPAC Traditional name: 8-chloro-2-methylquinoline
• Synonyms: 8-Chloroquinaldine; 8-Chloro-2-methylquinoline; 8-Chloroquinaldine; 8-chloro-2-methylquinoline; 8-氯-2-甲基喹啉

Database IDs

• CAS Number: 3033-82-7
• EC Number: 000-000-0
• MDL Number: MFCD00051764
• Beilstein Number: 119193
• PubChem SID: 160973155
• PubChem CID: 221113

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8611557
• LogD (pH = 7.4): 2.86625
• Log P: 2.8663154
• Molar Refractivity: 49.3756 cm^3
• Polarizability: 20.620377 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64-68 °C; 65-68°C; 66-68°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41; 36/37/38
• Safety Statements: 26-36/37/39; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335; H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%; 98%; 99%

DETAILS

Sigma Aldrich - 683914

包装
1, 5 g in glass bottle