9-bromoacridine

• ChemBase ID: 143512
• Molecular Formular: C13H8BrN
• Molecular Mass: 258.11332
• Monoisotopic Mass: 256.98401126
• SMILES: c1ccc2c(c1)c(c1ccccc1n2)Br
• Canonical SMILES: Brc1c2ccccc2nc2c1cccc2
• InChI: InChI=1S/C13H8BrN/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H
• InChIKey: NNTFCRCMYKVMPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-bromoacridine
• IUPAC Traditional name: 9-bromoacridine
• Synonyms: 9-Bromoacridine; 9-溴吖啶

Database IDs

• CAS Number: 4357-57-7
• MDL Number: MFCD01055528
• PubChem SID: 162237731
• PubChem CID: 15588290

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.135012
• LogD (pH = 7.4): 4.27289
• Log P: 4.27498
• Molar Refractivity: 63.6803 cm^3
• Polarizability: 27.101707 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115-119 °C

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25-36/37-41
• Safety Statements: 26-39-45
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H318-H335-H413
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C13H8BrN

DETAILS

Sigma Aldrich - 722502

Packaging
1 g in glass bottle