2-bromoquinoline

• ChemBase ID: 63823
• Molecular Formular: C9H6BrN
• Molecular Mass: 208.05464
• Monoisotopic Mass: 206.9683612
• SMILES: n1c(ccc2c1cccc2)Br
• Canonical SMILES: Brc1ccc2c(n1)cccc2
• InChI: InChI=1S/C9H6BrN/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H
• InChIKey: QKJAZPHKNWSXDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromoquinoline
• IUPAC Traditional name: 2-bromoquinoline
• Synonyms: 2-Bromoquinoline; 2-Bromoquinoline; 2-溴喹啉

Database IDs

• CAS Number: 2005-43-8
• MDL Number: MFCD00234480
• PubChem SID: 162029562
• PubChem CID: 2762756

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1051645
• LogD (pH = 7.4): 3.105175
• Log P: 3.105175
• Molar Refractivity: 48.4443 cm^3
• Polarizability: 19.66641 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 44-48 °C; 47-79°C
• Flash Point: >110 °C; >230 °F

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41; 36/37/38
• Safety Statements: 22-26-39; 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

Product Information

• Purity: 95%; 96%; 97%; 98%
• Empirical Formula (Hill Notation): C9H6BrN

DETAILS

Sigma Aldrich - 716278

Packaging
1 g in glass bottle

Sigma Aldrich - 714666

Packaging
1 g in glass bottle