2,6-Dichlorophenolindophenol Sodium Salt hydrate

CAT: 0127-OR1024716-01Size: 1 gDry Ice: NoHazardous: No

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CAT#:0127-OR1024716-01Size:1 g

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CAS Number

1266615-56-8

Synonyms

Sodium;4-[ (3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene) amino]phenolate; dihydrate

MDL Number

MFCD00150014

Purity

Smiles

C1=CC(=CC=C1N=C2C=C(C(=O)C(=C2)Cl)Cl)[O-].O.O.[Na+]

Chemical Information

2,6-Dichloroindophenol sodium salt hydrate

CAS Number	1266615-56-8
PubChem CID	23676747
IUPAC Name	sodium;4-[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]phenolate;hydrate
Molecular Formula	C12H8Cl2NNaO3
Molecular Weight	308.09
Topological Polar Surface Area	53.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Heavy Atom Count	19
Formal Charge	0
Complexity	400

SMILES

C1=CC(=CC=C1N=C2C=C(C(=O)C(=C2)Cl)Cl)[O-].O.[Na+]

InChI

InChI=1S/C12H7Cl2NO2.Na.H2O/c13-10-5-8(6-11(14)12(10)17)15-7-1-3-9(16)4-2-7;;/h1-6,16H;;1H2/q;+1;/p-1

InChIKey

XHSOLXWCGCVQHE-UHFFFAOYSA-M

Chemical Structure

2D Structure

CAS: 1266615-56-8

CID: 23676747

Formula: C12H8Cl2NNaO3

MW: 308.09

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	308.09
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Exact Mass	306.9778928
Monoisotopic Mass	306.9778928
Topological Polar Surface Area	53.5 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	400
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	3
Compound Is Canonicalized	Yes

Catalog	Name
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