4-chloro-2-methylquinoline

• ChemBase ID: 78910
• Molecular Formular: C10H8ClN
• Molecular Mass: 177.63022
• Monoisotopic Mass: 177.03452694
• SMILES: n1c2c(c(cc1C)Cl)cccc2
• Canonical SMILES: Cc1cc(Cl)c2c(n1)cccc2
• InChI: InChI=1S/C10H8ClN/c1-7-6-9(11)8-4-2-3-5-10(8)12-7/h2-6H,1H3
• InChIKey: HQAIROMRVBVWSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-methylquinoline
• IUPAC Traditional name: 4-chloro-2-methyl-quinoline
• Synonyms: 4-chloro-2-methylquinoline; 4-Chloroquinaldine; 4-CHLOROQUINALDINE HYDROCHLORIDE; 4-Chloroquinaldine; 4-Chloro-2-methylquinoline; 4-氯喹哪啶; 4-氯-2-甲基喹啉

Database IDs

• CAS Number: 4295-06-1
• EC Number: 224-300-8
• MDL Number: MFCD00006757
• Beilstein Number: 3522
• PubChem SID: 162043673; 24849010
• PubChem CID: 77973

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.850083
• LogD (pH = 7.4): 2.866107
• Log P: 2.8663154
• Molar Refractivity: 49.3756 cm^3
• Polarizability: 20.606909 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 25°C
• Boiling Point: 269-270 °C(lit.); 269-270°C
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Density: 0.881; 0.881 g/mL at 25 °C(lit.)
• Refractive Index: 1.6220; n20/D 1.622(lit.)
• Hydrophobicity(logP): 3.325

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39; 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%; 97%; 99%
• Empirical Formula (Hill Notation): C10H8ClN

DETAILS

MP Biomedicals - 05220422

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 150231

Packaging
5, 25 g in glass bottle