Disperse Blue Polyether

CAT: 1299-RM-D040201-03Size: 50 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-D040201-03Size:50 mg

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CAS Number

31810-89-6

Synonyms

1,5-diamino-2-bromo-4,8-dihydroxyanthracene-9,10-dione

Molecular Formula

C14H9BrN2O4

Molecular Weight

349.14

Target Alternative Name

Disperse

Product Name Synonym

1,5-diamino-2-bromo-4,8-dihydroxyanthracene-9,10-dione

Chemical Information

Disperse Blue 56

CAS Number	31810-89-6
PubChem CID	33774
IUPAC Name	1,5-diamino-2-bromo-4,8-dihydroxyanthracene-9,10-dione
Molecular Formula	C14H9BrN2O4
Molecular Weight	349.14
XLogP	2.6
Topological Polar Surface Area	127
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	0
Heavy Atom Count	21
Formal Charge	0
Complexity	474

SMILES

C1=CC(=C2C(=C1N)C(=O)C3=C(C2=O)C(=C(C=C3O)Br)N)O

InChI

InChI=1S/C14H9BrN2O4/c15-4-3-7(19)10-11(12(4)17)14(21)9-6(18)2-1-5(16)8(9)13(10)20/h1-3,18-19H,16-17H2

InChIKey

HZUBBVGKQQJUME-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 31810-89-6

CID: 33774

Formula: C14H9BrN2O4

MW: 349.14

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	349.14
XLogP3	2.6
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	0
Exact Mass	347.97457
Monoisotopic Mass	347.97457
Topological Polar Surface Area	127 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	474
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
RM-D040204-01	Disperse Polyester Dark Blue
RM-D040277-01	Disperse Blue 77
RM-D040235-01	Disperse Blue 35
RM-D040203-01	Disperse Blue 35A
RM-D040207-01	Disperse Yellow 49
RM-D040236-01	Disperse yellow 54
RM-D040208-01	Disperse Orange 37
RM-D040206-01	Disperse Red 151
RM-D040260-01	Disperse Red 60
RM-D040205-01	Disperse Yellow 56