3-bromoquinoline

• ChemBase ID: 78483
• Molecular Formular: C9H6BrN
• Molecular Mass: 208.05464
• Monoisotopic Mass: 206.9683612
• SMILES: n1cc(cc2ccccc12)Br
• Canonical SMILES: Brc1cnc2c(c1)cccc2
• InChI: InChI=1S/C9H6BrN/c10-8-5-7-3-1-2-4-9(7)11-6-8/h1-6H
• InChIKey: ZGIKWINFUGEQEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromoquinoline
• IUPAC Traditional name: 3-bromoquinoline
• Synonyms: 3-Bromo-quinoline; 3-Bromoquinoline; 3-Bromoquinoline; 3-溴喹啉

Database IDs

• CAS Number: 5332-24-1
• EC Number: 226-237-1
• MDL Number: MFCD00006767
• Beilstein Number: 112939
• PubChem SID: 24847599; 24850155; 162043250
• PubChem CID: 21413

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.898909
• LogD (pH = 7.4): 2.8996437
• Log P: 2.8996532
• Molar Refractivity: 47.6021 cm^3
• Polarizability: 19.614563 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 13 - 15°C; 13-15 °C(lit.); 13-15°C; 13-15°C
• Boiling Point: 274-276 °C(lit.); 274-276°C; 274-276°C
• Flash Point: >110°C(230°F); 110 °C; 230 °F
• Density: 1.533; 1.533 g/mL at 25 °C(lit.)
• Refractive Index: 1.6640; n20/D 1.664(lit.); n20/D 1.670
• Hydrophobicity(logP): 2.976
• Transition Temperature: solidification point 13-15 °C

Safety Information

• Storage Warning: Irritant/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 是
• 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: ≥97.0% (GC); 95%; 98%
• Grade: purum
• Empirical Formula (Hill Notation): C9H6BrN

DETAILS

Sigma Aldrich - 124133

Packaging
25, 100 g in glass bottle

Sigma Aldrich - 16610

Caution
may discolor to deep yellow on storage