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| CAS No.: | 62625-32-5 |
|---|---|
| Name: | Bromocresol Green |
| Molecular Structure: | |
|
|
|
| Formula: | C21H13Br4NaO5S |
| Molecular Weight: | 719.9957 |
| Synonyms: | Phenol,4,4'-(2,2-dioxido-3H-1,2-benzoxathiol-3-ylidene)bis[2,6-dibromo-3-methyl-,monosodium salt (9CI);Phenol,4,4'-(3H-1,2-benzoxathiol-3-ylidene)bis[2,6-dibromo-3-methyl-, S,S-dioxide,monosodium salt;Phenol,4,4'-(2,2-dioxido-3H-1,2-benzoxathiol-3-ylidene)bis[2,6-dibromo-3-methyl-,sodium salt (1:1); |
| EINECS: | 263-657-4 |
| Density: | 0.981 g/mL at 25 °C |
| Melting Point: | 230 °C (dec.)(lit.) |
| Solubility: | Soluble in water and ethanol. |
| Appearance: | dark green to brown crystalline powder |
| Hazard Symbols: |
 Xi,  Xn
|
| Risk Codes: | 36/37/38-20/21/22 |
| Safety: | 22-24/25-36-26 |
| PSA: | 95.04000 |
| LogP: | 8.29440 |
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Chemistry
Molecule structure of Bromocresol Green (CAS NO.62625-32-5):
IUPAC Name: Sodium 2,6-dibromo-4-[3-(3,5-dibromo-4-hydroxy-2-methylphenyl)-1,1-dioxobenzo[c]oxathiol-3-yl]-3-methylphenolate
Molecular Weight: 719.99569 g/mol
Molecular Formula: C21H13Br4NaO5S
Density: 0.981 g/mL at 25 °C
Melting Point: 230 °C (dec.)(lit.)
Storage Temp.: store at RT.
Stability: Stable. Incompatible with strong oxidizing agents.
H-Bond Donor: 1
H-Bond Acceptor: 5
Rotatable Bond Count: 2
Tautomer Count: 9
Exact Mass: 719.707396
MonoIsotopic Mass: 715.711489
Topological Polar Surface Area: 86.7
Heavy Atom Count: 32
Canonical SMILES: CC1=C(C(=C(C=C1C2(C3=CC=CC=C3S(=O)(=O)O2)C4=CC(=C(C(=C4C)Br)[O-])Br)Br)O)Br.[Na+]
InChI: InChI=1S/C21H14Br4O5S.Na/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;/h3-8,26-27H,1-2H3;/q;+1/p-1
InChIKey: HEFSGAHJDGZCHA-UHFFFAOYSA-M
EINECS: 263-657-4
Product Categories: Organics;Analytical Chemistry;Indicator (pH);pH Indicators
Safety Profile
Hazard Codes: 
Xi, 
Xn
Risk Statements: 36/37/38-20/21/22
R36/37/38:Irritating to eyes, respiratory system and skin.
R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.
Safety Statements: 22-24/25-36-26
S22:Do not breathe dust.
S24/25:Avoid contact with skin and eyes.
S36:Wear suitable protective clothing.
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
WGK Germany: 3
Specification
Bromocresol Green (CAS NO.62625-32-5) is also named as PBTBO ; Phenol, 4,4'-(2,2-dioxido-3H-1,2-benzoxathiol-3-
ylidene)bis(2,6-dibromo-3-methyl-, monosodium salt ; Phenol, 4,4'-(2,2-dioxido-3H-1,2-benzoxathiol-3-ylidene)bis(2,6-dibromo-3-methyl-, sodium salt (1:1) ; Phenol, 4,4'-(3H-1,2-benzoxathiol-3-ylidene)bis(2,6-dibromo-3-methyl-, S,S-dioxide, monosodium salt ; Sodium alpha-(3,5-dibromo-2-methyl-4-oxo-2,5-cyclohexadienylidene)-alpha-(3,5-dibromo-4-
hydroxyphenyl)toluenesulphonate . Bromocresol Green (CAS NO.62625-32-5) is dark green to brown crystalline powder.