8-(bromomethyl)quinoline

• ChemBase ID: 53879
• Molecular Formular: C10H8BrN
• Molecular Mass: 222.08122
• Monoisotopic Mass: 220.98401126
• SMILES: c1cnc2c(c1)cccc2CBr
• Canonical SMILES: BrCc1cccc2c1nccc2
• InChI: InChI=1S/C10H8BrN/c11-7-9-4-1-3-8-5-2-6-12-10(8)9/h1-6H,7H2
• InChIKey: IAAUGSYGHOFWEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(bromomethyl)quinoline
• IUPAC Traditional name: 8-(bromomethyl)quinoline
• Synonyms: 8-Bromomethyl-quinoline; 8-(Bromomethyl)quinoline; 8-Quinolinylmethyl bromide; 8-(Bromomethyl)quinoline

Database IDs

• CAS Number: 7496-46-0
• MDL Number: MFCD00047621
• Beilstein Number: 119140
• PubChem SID: 162058642
• PubChem CID: 346914

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8846982
• LogD (pH = 7.4): 2.9033937
• Log P: 2.903638
• Molar Refractivity: 52.8297 cm^3
• Polarizability: 21.345572 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77 - 79°C; 78°C
• Hydrophobicity(logP): 2.811

Safety Information

• Storage Warning: Corrosive; IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-41-52
• Safety Statements: 26-39
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H318
• GHS Precautionary statements: P280-P305 + P351 + P338

Product Information

• Purity: ≥96.5% (GC); 95%; 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C10H8BrN