8-bromoquinoline

• ChemBase ID: 8503
• Molecular Formular: C9H6BrN
• Molecular Mass: 208.05464
• Monoisotopic Mass: 206.9683612
• SMILES: Brc1c2c(ccc1)cccn2
• Canonical SMILES: Brc1cccc2c1nccc2
• InChI: InChI=1S/C9H6BrN/c10-8-5-1-3-7-4-2-6-11-9(7)8/h1-6H
• InChIKey: PIWNKSHCLTZKSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-bromoquinoline
• IUPAC Traditional name: 8-bromoquinoline
• Synonyms: 8-Bromoquinoline; 8-Bromoquinoline; 8-溴喹啉

Database IDs

• CAS Number: 16567-18-3
• MDL Number: MFCD00191859
• PubChem SID: 160971810; 24863989
• PubChem CID: 140109

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8976088
• LogD (pH = 7.4): 2.8996272
• Log P: 2.8996532
• Molar Refractivity: 47.6021 cm^3
• Polarizability: 19.618155 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 112-113 °C/0.5 mmHg(lit.); 112-113°C/0.5mm; 302-304°C
• Flash Point: >110°C(230°F); 113 °C; 113°C; 235.4 °F
• Density: 1.594; 1.594 g/mL at 25 °C(lit.)
• Refractive Index: 1.672; 1.6725; n20/D 1.672(lit.)
• Hydrophobicity(logP): 2.955

Safety Information

• Storage Warning: Irritant/Air Sensitive/Light Sensitive/Keep Cold/Store under Argon; Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; 36/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280-P305+P351+P338-P302+P352-P321-P362-P332+P313
• 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%; 98%
• Empirical Formula (Hill Notation): C9H6BrN

DETAILS

Sigma Aldrich - 384348

Packaging
500 mg in glass bottle