4-(bromomethyl)-2-oxo-2H-chromen-7-yl acetate

• ChemBase ID: 137380
• Molecular Formular: C12H9BrO4
• Molecular Mass: 297.10146
• Monoisotopic Mass: 295.96842077
• SMILES: CC(=O)Oc1ccc2c(cc(=O)oc2c1)CBr
• Canonical SMILES: BrCc1cc(=O)oc2c1ccc(c2)OC(=O)C
• InChI: InChI=1S/C12H9BrO4/c1-7(14)16-9-2-3-10-8(6-13)4-12(15)17-11(10)5-9/h2-5H,6H2,1H3
• InChIKey: YDJFMNSSDOXBSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(bromomethyl)-2-oxo-2H-chromen-7-yl acetate
• IUPAC Traditional name: 4-(bromomethyl)-2-oxochromen-7-yl acetate
• Synonyms: 4-(Bromomethyl)umbelliferyl acetate; 7-Acetoxy-4-(bromomethyl)coumarin; 7-Acetoxy-4-(bromomethyl)coumarin; BR-MAC; 4-Bromomethyl-7-acetoxycoumarin; 7-乙酰氧基-4-(溴甲基)香豆素; 4-溴甲基-7-乙酸香豆素

Database IDs

• CAS Number: 2747-04-8
• MDL Number: MFCD00010707
• Beilstein Number: 220616
• PubChem SID: 162231643
• PubChem CID: 188296

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9493312
• LogD (pH = 7.4): 1.9493312
• Log P: 1.9493312
• Molar Refractivity: 64.7722 cm^3
• Polarizability: 24.811068 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Off-White Crystalline Solid
• Melting Point: 180-182 °C(lit.); 184-185°C

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 22-26-27-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C12H9BrO4

DETAILS

Toronto Research Chemicals - B685000

A fluorescent reagent used for labelling carboxylic acids.