Molecular Structure of Phenol,4,4'-(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[2-bromo-6-methyl-, sodiumsalt (1:1) (CAS No. 62625-30-3):

IUPAC Name: Sodium 2-bromo-4-[3-(3-bromo-4-hydroxy-5-methylphenyl)-1,1-dioxo-2,1$l^{6}-benzoxathiol-3-yl]-6-methylphenolate  
Molecular Formula: C₂₁H₁₅Br₂NaO₅S
Molecular Weight: 562.20
CAS Registry Number: 62625-30-3
Appearance: Crystalline
Melting Point: 255 °C (dec.)(lit.)
Water Solubility: soluble
Storage Temp.: Store at RT.
Polar Surface Area: 89.05 Å²
EINECS: 263-655-3
Product Categories: Organics;Analytical Chemistry;Indicator (pH);pH Indicators
Structure Descriptors of Phenol,4,4'-(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[2-bromo-6-methyl-, sodiumsalt (1:1) (CAS No. 62625-30-3):
SMILES: [Na+].[O-]S(=O)(=O)c3c(C(c1cc(c(O)c(Br)c1)C)=C/2/C=C(\C(=O)C(\Br)=C\2)C)cccc3
InChI: InChI=1/C21H16Br2O5S.Na/c1-11-7-13(9-16(22)20(11)24)19(14-8-12(2)21(25)17(23)10-14)15-5-3-4-6-18(15)29(26,27)28;/h3-10,24H,1-2H3,(H,26,27,28);/q;+1/p-1
InChIKey: KVSJYIXUWNOWBD-REWHXWOFAP
Std. InChI: InChI=1S/C21H16Br2O5S.Na/c1-11-7-13(9-16(22)20(11)24)19(14-8-12(2)21(25)17(23)10-14)15-5-3-4-6-18(15)29(26,27)28;/h3-10,24H,1-2H3,(H,26,27,28);/q;+1/p-1
Std. InChIKey: KVSJYIXUWNOWBD-UHFFFAOYSA-M

Safety Information of Phenol,4,4'-(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[2-bromo-6-methyl-, sodiumsalt (1:1) (CAS No. 62625-30-3):
Hazard Codes: Xi 
Risk Statements: 36/37/38
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 26-36/37-24/25-36
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S36/37:Wear suitable protective clothing and gloves. 
S24/25:Avoid contact with skin and eyes. 
S36:Wear suitable protective clothing.
WGK Germany: 3

  Phenol,4,4'-(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[2-bromo-6-methyl-, sodiumsalt (1:1) with cas registry number of 62625-30-3 is also called Bromcresol Purple sodium ; Phenol, 4,4'-(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis(2-bromo-6-methyl-, monosodium salt ; Phenol, 4,4'-(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis(2-bromo-6-methyl-, sodium salt (1:1) ; Phenol, 4,4'-(3H-2,1-benzoxathiol-3-ylidene)bis(2-bromo-6-methyl-, S,S-dioxide, monosodium salt ; Sodium Bromcresol Purple ; Sodium alpha-(3-bromo-5-methyl-4-oxo-2,5-cyclohexadienylidene)-alpha-(3-bromo-5-methyl-4-hydroxyphenyl)toluenesulphonate ; 5',5''-Dibromo-o-cresolsulfonephthalein sodium salt ; BCP ; Bromocresol Purple sodium salt .