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Chrome Azurol S

CAT: 0862-GK9782-100gSize: 100 gDry Ice: NoHazardous: No
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CAT#:0862-GK9782-100gSize:100 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1667-99-8
EC Number
216-787-0
MDL Number
MFCD00001615
HS Code
3204120090
Molecular Formula
C23H13Cl2Na3O9S
Molecular Weight
605.28
Storage Conditions
+20°C
Hazardous Class
Not hazardous

Chemical Information

C.I. Mordant Blue 29

structure in first source

CAS Number1667-99-8
PubChem CID54736314
IUPAC Nametrisodium;5-[(3-carboxy-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-(2,6-dichloro-3-sulfonatophenyl)methyl]-3-methyl-2-oxidobenzoate
Molecular FormulaC23H13Cl2Na3O9S
Molecular Weight605.3
Topological Polar Surface Area183
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count3
Heavy Atom Count38
Formal Charge0
Complexity1100
SMILES
CC1=CC(=CC(=C1[O-])C(=O)[O-])C(=C2C=C(C(=O)C(=C2)C(=O)O)C)C3=C(C=CC(=C3Cl)S(=O)(=O)[O-])Cl.[Na+].[Na+].[Na+]
InChI
InChI=1S/C23H16Cl2O9S.3Na/c1-9-5-11(7-13(20(9)26)22(28)29)17(12-6-10(2)21(27)14(8-12)23(30)31)18-15(24)3-4-16(19(18)25)35(32,33)34;;;/h3-8,26H,1-2H3,(H,28,29)(H,30,31)(H,32,33,34);;;/q;3*+1/p-3
InChIKey
FUIZKNBTOOKONL-UHFFFAOYSA-K
Chemical Structure
2D Structure
2D structure of C.I. Mordant Blue 29
CAS: 1667-99-8
CID: 54736314
Formula: C23H13Cl2Na3O9S
MW: 605.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight605.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count3
Exact Mass603.9350414
Monoisotopic Mass603.9350414
Topological Polar Surface Area183 Ų
Heavy Atom Count38
Formal Charge0
Complexity1100
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count1
Covalently-Bonded Unit Count4
Compound Is CanonicalizedYes

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