Basic information
- CAS
3147-14-6- Standard SMILES
Cc1ccc(O)c(N=Nc2c(O)cc(S(=O)(=O)O)c3ccccc23)c1- InChIKey
VBRNLOQCBCPPHL-UHFFFAOYSA-N- Molecular formula
- C17H14N2O5S
- Average molar mass
- 358.4 g/mol
- Monoisotopic mass
- 358.06234255
Overview
See also: Calmagite (annotation moved to).
Names & identifiers
- Preferred name
- 3-Hydroxy-4-(6-hydroxy-m-tolylazo)naphthalene-1-sulphonic acid
- IUPAC
- 3-hydroxy-4-[(2-hydroxy-5-methylphenyl)diazenyl]naphthalene-1-sulfonic acid
- English name
- CALMAGITE
- Molecular formula
- C17H14N2O5S
- Molecular weight
- 358.37
Names & synonyms
3-Hydroxy-4-(6-hydroxy-m-tolylazo)naphthalene-1-sulphonic acidDTXSID8062866RefChem:1067957DTXCID7038367CALMAGITE3147-14-6Calmagite, Indicator Grade1-(1-Hydroxy-4-methyl-2-phenylazo)-2-naphthol-4-sulfonic acid0A3KVV9HZC1-Naphthalenesulfonic acid, 3-hydroxy-4-[(2-hydroxy-5-methylphenyl)azo]-CHEMBL1228673-hydroxy-4-[(2-hydroxy-5-methylphenyl)diazenyl]naphthalene-1-sulfonic acid
Show more names
CaimagiteNsc 299391CALMAGITE ARCalmagite, GRCalmagite solutionCALMAGITE FREE ACIDCALMAGIT Z. ANALYSETIMTEC-BB SBB008909CALMAGITE INDICATOR
CALMAGITE [METAL INDICATOR FOR CA, MG ETC.]MFCD00011656(4Z)-4-[(2-hydroxy-5-methylphenyl)hydrazinylidene]-3-oxonaphthalene-1-sulfonic acidNSC-2993911-Naphthalenesulfonic acid, 3-hydroxy-4-[(6-hydroxy-m-tolyl)azo]-3-Hydroxy-4-((6-hydroxy-m-tolyl)azo)-1-naphthalenesulfonic acid1-Naphthalenesulfonic acid,3-hydroxy-4-[(2-hydroxy-5-methylphenyl)azo]-1-Naphthalenesulfonic acid, 3-hydroxy-4-((2-hydroxy-5-methylphenyl)azo)-
Database identifiers
- CAS
3147-14-6- PubChem CID
- 2530
- DTXSID
DTXSID8062866- ChEMBL
CHEMBL122867、CHEMBL1980402- UNII
- 0A3KVV9HZC
- EC Number
- 221-563-0
- Nikkaji
- J2.174A
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 128 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 3
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 590
Physicochemical properties
- Melting point
- 330 °C · 330 °C (lit.)
- Density
- 0.989 · 0.989
- storage temp.
- Store at RT.
- solubility
- Solubility Soluble in water, ethanol
- form
- Powder
- pka
- 8.1 · 8.1(at 25℃)
- color
- Purple
- PH Range
- Red (7.1) to blue (9.1)
- Odor
- Phenolic odor
- Water Solubility
- Soluble in water.
- λmax
- 610 nm · 610nm
- Merck
- 14 · 14,1718
- BRN
- 708596 · 708596
- Stability
- Stable. Incompatible with strong oxidizing agents.
- Major Application
- Nanoparticles, cleaning microelectronic substrates, sensors, photographic materials, recording materials, water hardness measurement, indicator for calcium and magnesium, determination of vanadium, medical component, measuring magnesium in biological fluids, diagnosis of diseases caused by elemental imbalance, treatment of thrombocytopenia, Kurine analysis test strip
- InChI
- 1S/C17H14N2O5S/c1-10-6-7-14(20)13(8-10)18-19-17-12-5-3-2-4-11(12)16(9-15(17)21)25(22,23)24/h2-9,20-21H,1H3,(H,22,23,24)
- InChIKey
- VBRNLOQCBCPPHL-VHEBQXMUSA-N
- SMILES
- Cc1ccc(O)c(c1)N=Nc2c(O)cc(c3ccccc23)S(O)(=O)=O
- FDA UNII
- 0 A3KVV9HZC · 0A3KVV9HZC
- EPA Substance Registry System
- 1 · 1-Naphthalenesulfonic acid, 3-hydroxy-4-[(2-hydroxy-5-methylphenyl)azo]- (3147-14-6)
- UNSPSC Code
- 12352204 · 12352204
- NACRES
- 83 · NA.83
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
- target organs
- Respiratory system
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36
- WGK Germany
- 3 · 3
- TSCA
- TSCA listed
- HS Code
- 29270000 · 29270000
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 2.9% (2 of 69) of reports.
Warning
H315 (95.7%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 69 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (95.7%)
Safety data
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29270000
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Applications
UsesCalmagite is widely used in analytical chemistry as an indicator in the titration of calcium or magnesium with ethylenediaminetetraacetic acid (EDTA). It is also useful in the determination of magnesium in biological materials.
UsesUsed for the determination of magnesium in biological materials.
UsesAs indicator in titration of Ca or Mg with EDTA.
Suppliers100 total
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Related reactions
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Compound notes
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