4-bromoquinoline

• ChemBase ID: 64582
• Molecular Formular: C9H6BrN
• Molecular Mass: 208.05464
• Monoisotopic Mass: 206.9683612
• SMILES: c12c(ccnc1cccc2)Br
• Canonical SMILES: Brc1ccnc2c1cccc2
• InChI: InChI=1S/C9H6BrN/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H
• InChIKey: SUXIPCHEUMEUSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromoquinoline
• IUPAC Traditional name: 4-bromoquinoline
• Synonyms: 4-Bromoquinoline; 4-Bromoquinoline; 4-溴喹啉

Database IDs

• CAS Number: 3964-04-3; 3964/4/3
• MDL Number: MFCD07644514
• PubChem SID: 162030321
• PubChem CID: 11735918

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8964198
• LogD (pH = 7.4): 2.8996122
• Log P: 2.8996532
• Molar Refractivity: 47.6021 cm^3
• Polarizability: 19.613428 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 29-34 °C; 29-34°C
• Flash Point: >110 °C; >110°C; >230 °F

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold/Light Sensitive/Moisture Sensitive/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

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

DETAILS

Sigma Aldrich - 693944

Packaging
1 g in glass bottle