Bromo Thymol Blue AR (pH Indicator)

CAT: 0459-287525-01Size: 5 gDry Ice: NoHazardous: No

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CAS Number

76-59-5

Chemical Information

Bromothymol Blue

Bromothymol blue is a member of the class of 2,1-benzoxathioles that is 2,1-benzoxathiole 1,1-dioxide in which both of the hydrogens at position 3 have been substituted by 3-bromo-4-hydroxy-5-isopropyl-2-methylphenyl groups. It has a role as a dye, an acid-base indicator and a two-colour indicator. It is a polyphenol, an organobromine compound, a 2,1-benzoxathiole, a sultone and an arenesulfonate ester.

CAS Number	76-59-5
PubChem CID	6450
IUPAC Name	2-bromo-4-[3-(3-bromo-4-hydroxy-2-methyl-5-propan-2-ylphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]-3-methyl-6-propan-2-ylphenol
Molecular Formula	C27H28Br2O5S
Molecular Weight	624.4
XLogP	7.6
Topological Polar Surface Area	92.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Heavy Atom Count	35
Formal Charge	0
Complexity	818

SMILES

CC1=C(C=C(C(=C1Br)O)C(C)C)C2(C3=CC=CC=C3S(=O)(=O)O2)C4=C(C(=C(C(=C4)C(C)C)O)Br)C

InChI

InChI=1S/C27H28Br2O5S/c1-13(2)17-11-20(15(5)23(28)25(17)30)27(19-9-7-8-10-22(19)35(32,33)34-27)21-12-18(14(3)4)26(31)24(29)16(21)6/h7-14,30-31H,1-6H3

InChIKey

NUHCTOLBWMJMLX-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 76-59-5

CID: 6450

Formula: C27H28Br2O5S

MW: 624.4

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	624.4
XLogP3	7.6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	624.00037
Monoisotopic Mass	622.00242
Topological Polar Surface Area	92.2 Å²
Heavy Atom Count	35
Formal Charge	0
Complexity	818
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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Bromo Thymol Blue AR (pH Indicator)

Chemical Information

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