2-(bromomethyl)-9,10-dihydroanthracene-9,10-dione

• ChemBase ID: 145207
• Molecular Formular: C15H9BrO2
• Molecular Mass: 301.13476
• Monoisotopic Mass: 299.97859153
• SMILES: c1ccc2c(c1)C(=O)c1ccc(cc1C2=O)CBr
• Canonical SMILES: BrCc1ccc2c(c1)C(=O)c1c(C2=O)cccc1
• InChI: InChI=1S/C15H9BrO2/c16-8-9-5-6-12-13(7-9)15(18)11-4-2-1-3-10(11)14(12)17/h1-7H,8H2
• InChIKey: FCETXLHFBYOVCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(bromomethyl)-9,10-dihydroanthracene-9,10-dione
• IUPAC Traditional name: 2-(bromomethyl)anthracene-9,10-dione
• Synonyms: MAQ-Br; 2-Bromomethyl-anthraquinone; 2-溴甲基蒽醌

Database IDs

• CAS Number: 7598-10-9
• MDL Number: MFCD00042958
• Beilstein Number: 2276854
• PubChem SID: 162239417; 24868134; 24850514
• PubChem CID: 344452

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6914434
• LogD (pH = 7.4): 3.6914434
• Log P: 3.6914434
• Molar Refractivity: 74.0014 cm^3
• Polarizability: 27.77392 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 203 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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
• RID/ADR: UN 3261 8/PG 2

Product Information

• Purity: ≥97.0% (HPLC); 97%
• Grade: purum
• Impurities: ≤0.5% water
• Empirical Formula (Hill Notation): C15H9BrO2

DETAILS

Sigma Aldrich - 444650

Packaging
1, 5 g in glass bottle

Sigma Aldrich - 17560

Other Notes
Reagent for introducing the MAQ protecting group1,2,3,4