O-Cresolphthalein

CAT: 0063-15685521-25gSize: 25 gDry Ice: NoHazardous: No

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CAT#:0063-15685521-25gSize:25 g

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CAS Number

596-27-0

Molecular Formula

C22H18O4

Molecular Weight

346.38

Formulation

C22H18O4

Chemical Information

Cresolphthalein

structure

CAS Number	596-27-0
PubChem CID	68995
IUPAC Name	3,3-bis(4-hydroxy-3-methylphenyl)-2-benzofuran-1-one
Molecular Formula	C22H18O4
Molecular Weight	346.4
XLogP	4.5
Topological Polar Surface Area	66.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Heavy Atom Count	26
Formal Charge	0
Complexity	506

SMILES

CC1=C(C=CC(=C1)C2(C3=CC=CC=C3C(=O)O2)C4=CC(=C(C=C4)O)C)O

InChI

InChI=1S/C22H18O4/c1-13-11-15(7-9-19(13)23)22(16-8-10-20(24)14(2)12-16)18-6-4-3-5-17(18)21(25)26-22/h3-12,23-24H,1-2H3

InChIKey

CPBJMKMKNCRKQB-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 596-27-0

CID: 68995

Formula: C22H18O4

MW: 346.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	346.4
XLogP3	4.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	346.12050905
Monoisotopic Mass	346.12050905
Topological Polar Surface Area	66.8 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	506
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

Catalog	Name
GT9187-50g	O-Cresolphthalein
MBS5765689	o-Cresolphthalein Complexone
09713-71	o-Cresolphthalein Complexon
461212-01	O-Cresolphthalein Complexone