ethyl 3,5-dibromo-2,4-dihydroxy-6-methylbenzoate

• ChemBase ID: 146047
• Molecular Formular: C10H10Br2O4
• Molecular Mass: 353.992
• Monoisotopic Mass: 351.8945828
• SMILES: CCOC(=O)c1c(c(c(c(c1O)Br)O)Br)C
• Canonical SMILES: CCOC(=O)c1c(C)c(Br)c(c(c1O)Br)O
• InChI: InChI=1S/C10H10Br2O4/c1-3-16-10(15)5-4(2)6(11)9(14)7(12)8(5)13/h13-14H,3H2,1-2H3
• InChIKey: RVOPKMSNJRHIAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3,5-dibromo-2,4-dihydroxy-6-methylbenzoate
• IUPAC Traditional name: ethyl 3,5-dibromo-2,4-dihydroxy-6-methylbenzoate
• Synonyms: Ethyl 3,5-dibromo-2,4-dihydroxy-6-methylbenzoate; 2,4-二羟基-3,5-二溴-6-甲基苯甲酸乙酯

Database IDs

• CAS Number: 21855-46-9
• MDL Number: MFCD00134116
• PubChem SID: 162240246; 24858056
• PubChem CID: 288536

CALCULATED PROPERTIES

• Acid pKa: 6.131053
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.3369365
• LogD (pH = 7.4): 3.1879442
• Log P: 4.4273267
• Molar Refractivity: 67.0805 cm^3
• Polarizability: 25.678673 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138-142 °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: 98%
• Linear Formula: CH3C6Br2(OH)2CO2C2H5

DETAILS

Sigma Aldrich - 299707

Packaging
1 g in glass bottle