3,5-dibromo-2-{[(2E)-4-(2,4-dibromo-6-carboxyphenoxy)-4-oxobut-2-enoyl]oxy}benzoic acid

• ChemBase ID: 130540
• Molecular Formular: C18H8Br4O8
• Molecular Mass: 671.86732
• Monoisotopic Mass: 667.69526522
• SMILES: c1c(cc(c(c1C(=O)O)OC(=O)/C=C/C(=O)Oc1c(cc(cc1Br)Br)C(=O)O)Br)Br
• Canonical SMILES: O=C(Oc1c(Br)cc(cc1C(=O)O)Br)/C=C/C(=O)Oc1c(Br)cc(cc1C(=O)O)Br
• InChI: InChI=1S/C18H8Br4O8/c19-7-3-9(17(25)26)15(11(21)5-7)29-13(23)1-2-14(24)30-16-10(18(27)28)4-8(20)6-12(16)22/h1-6H,(H,25,26)(H,27,28)/b2-1+
• InChIKey: INZBQWPDNWVYFR-OWOJBTEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dibromo-2-{[(2E)-4-(2,4-dibromo-6-carboxyphenoxy)-4-oxobut-2-enoyl]oxy}benzoic acid
• IUPAC Traditional name: 3,5-dibromo-2-{[(2E)-4-(2,4-dibromo-6-carboxyphenoxy)-4-oxobut-2-enoyl]oxy}benzoic acid
• Synonyms: Bis(3,5-dibromosalicyl) fumarate; 双(3,5-二溴水杨基)延胡索酸酯

Database IDs

• CAS Number: 71337-53-6
• MDL Number: MFCD03547939
• PubChem SID: 162224818; 24893223
• PubChem CID: 5997029

CALCULATED PROPERTIES

• Acid pKa: 2.8107715
• H Acceptors: 6
• LogD (pH = 5.5): 1.7042683
• LogD (pH = 7.4): -0.49579656
• Molar Refractivity: 118.704 cm^3
• Polarizability: 45.66956 Å^3
• Polar Surface Area: 127.2 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false
• Log P: 6.4236336
• H Donor: 2

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98% (TLC)