2-{2-[4-(dimethylamino)phenyl]diazen-1-yl}benzoic acid; 3,3-bis(3,5-dibromo-4-hydroxy-2-methylphenyl)-3H-2,1λ6-benzoxathiole-1,1-dione

• ChemBase ID: 158740
• Molecular Formular: C36H29Br4N3O7S
• Molecular Mass: 967.31236
• Monoisotopic Mass: 962.84596928
• SMILES: Cc1c(cc(c(c1Br)O)Br)C1(c2ccccc2S(=O)(=O)O1)c1cc(c(c(c1C)Br)O)Br.CN(C)c1ccc(cc1)/N=N/c1ccccc1C(=O)O
• Canonical SMILES: CN(c1ccc(cc1)/N=N/c1ccccc1C(=O)O)C.Brc1cc(c(c(c1O)Br)C)C1(OS(=O)(=O)c2c1cccc2)c1cc(Br)c(c(c1C)Br)O
• InChI: InChI=1S/C21H14Br4O5S.C15H15N3O2/c1-9-12(7-14(22)19(26)17(9)24)21(13-8-15(23)20(27)18(25)10(13)2)11-5-3-4-6-16(11)31(28,29)30-21;1-18(2)12-9-7-11(8-10-12)16-17-14-6-4-3-5-13(14)15(19)20/h3-8,26-27H,1-2H3;3-10H,1-2H3,(H,19,20)
• InChIKey: MFUUASJGLBWWPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[4-(dimethylamino)phenyl]diazen-1-yl}benzoic acid; 3,3-bis(3,5-dibromo-4-hydroxy-2-methylphenyl)-3H-2,1λ^6-benzoxathiole-1,1-dione
• IUPAC Traditional name: bromocresol green; methyl red
• Synonyms: Bromocresol Green/Methyl Red, mixed indicator solution

Database IDs

• EC Number: 200-659-6
• MDL Number: MFCD00134126
• PubChem SID: 162252876
• PubChem CID: 71312675

CALCULATED PROPERTIES

• Acid pKa: 6.5694385
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 8.174579
• LogD (pH = 7.4): 6.9485455
• Log P: 8.210546
• Molar Refractivity: 134.6904 cm^3
• Polarizability: 52.033035 Å^3
• Polar Surface Area: 83.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: 11 °C; 51.8 °F
• Density: 0.839 g/mL at 25 °C
• Absorption Wavelength: λmax 434 nm

Safety Information

• European Hazard Symbols: Flammable (F); Toxic (T)
• UN Number: 1230
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-23/24/25-39/23/24/25
• Safety Statements: 7-16-36/37-45
• GHS Pictograms: GHS02; GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H301-H311-H331-H370
• GHS Precautionary statements: P210-P260-P280-P301 + P310-P311
• RID/ADR: UN 1230 3/PG 2

Product Information

• Concentration: in methanol
• Compostion: Bromocresol Green, 0.1%; Methyl Red, 0.02%

DETAILS

Sigma Aldrich - 318728

Application
Suitable for titration of morpholine
Packaging
500 mL in glass bottle