sodium 2-[(3-bromo-4-hydroxy-5-methylphenyl)[(1Z)-3-bromo-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene]methyl]benzene-1-sulfonate

• ChemBase ID: 295533
• Molecular Formular: C21H15Br2NaO5S
• Molecular Mass: 562.20357
• Monoisotopic Mass: 559.89046286
• SMILES: Cc1cc(cc(c1O)Br)/C(=C/1\C=C(C(=O)C(=C1)Br)C)/c1ccccc1S(=O)(=O)[O-].[Na+]
• Canonical SMILES: CC1=C/C(=C(/c2ccccc2S(=O)(=O)[O-])\c2cc(C)c(c(c2)Br)O)/C=C(C1=O)Br.[Na+]
• 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/b19-14-
• InChIKey: KVSJYIXUWNOWBD-YEBWQKSTSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-[(3-bromo-4-hydroxy-5-methylphenyl)[(1Z)-3-bromo-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene]methyl]benzene-1-sulfonate
• IUPAC Traditional name: sodium 2-[(3-bromo-4-hydroxy-5-methylphenyl)[(1Z)-3-bromo-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate
• Synonyms: Bromocresol Purple, water soluble; Bromocresol Purple sodium salt; 溴甲酚紫钠盐

Database IDs

• CAS Number: 62625-30-3
• EC Number: 263-655-3
• MDL Number: MFCD00148896
• PubChem SID: 180681064
• PubChem CID: 5934699

CALCULATED PROPERTIES

• Acid pKa: -2.2638164
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.190264
• LogD (pH = 7.4): 3.0793526
• Log P: 5.5682783
• Molar Refractivity: 130.1934 cm^3
• Polarizability: 45.840736 Å^3
• Polar Surface Area: 94.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: ca 255°C dec.

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A