6-(2,3-dibromopropyl)-4,8-dimethyl-2-oxo-2H-chromen-7-yl acetate

• ChemBase ID: 136782
• Molecular Formular: C16H16Br2O4
• Molecular Mass: 432.10384
• Monoisotopic Mass: 429.94153299
• SMILES: Cc1cc(=O)oc2c1cc(c(c2C)OC(=O)C)CC(CBr)Br
• Canonical SMILES: BrCC(Cc1cc2c(C)cc(=O)oc2c(c1OC(=O)C)C)Br
• InChI: InChI=1S/C16H16Br2O4/c1-8-4-14(20)22-16-9(2)15(21-10(3)19)11(6-13(8)16)5-12(18)7-17/h4,6,12H,5,7H2,1-3H3
• InChIKey: FCDMHZRMXOOYRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2,3-dibromopropyl)-4,8-dimethyl-2-oxo-2H-chromen-7-yl acetate
• IUPAC Traditional name: 6-(2,3-dibromopropyl)-4,8-dimethyl-2-oxochromen-7-yl acetate
• Synonyms: 7-Acetoxy-6-(2,3-dibromopropyl)-4,8-dimethylcoumarin; 7-乙酰氧基-6-(2,3-二溴丙基)-4,8-二甲基香豆素

Database IDs

• CAS Number: 3993-46-2
• MDL Number: MFCD00011488
• PubChem SID: 24850458; 162231051
• PubChem CID: 107209

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.1745872
• LogD (pH = 7.4): 4.1745872
• Log P: 4.1745872
• Molar Refractivity: 91.6066 cm^3
• Polarizability: 34.82996 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146-148 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• 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

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C16H16Br2O4