Basic information
- CAS
3737-95-9- Standard SMILES
O=C(O)c1cc2ccccc2c(N=Nc2c(O)cc(S(=O)(=O)O)c3ccccc23)c1O- InChIKey
MVQBFZXBLLMXGS-UHFFFAOYSA-N- Molecular formula
- C21H14N2O7S
- Average molar mass
- 438.4 g/mol
- Monoisotopic mass
- 438.05217179
Overview
See also: Calconcarboxylic acid (annotation moved to).
Names & identifiers
- Preferred name
- Calconcarboxylic acid
- IUPAC
- 3-hydroxy-4-[(2-hydroxy-4-sulfonaphthalen-1-yl)diazenyl]naphthalene-2-carboxylic acid
- English name
- Calconcarboxylic acid
- Molecular formula
- C21H14N2O7S
- Molecular weight
- 438.41
Names & synonyms
Calconcarboxylic acid3737-95-9Patton-Reeder indicatorCalconcarbonic acidPatton and Reeder's indicatorCalcon 3-carboxylic acidKalcesCal RedNSC 973072-Hydroxy-1-(2-hydroxy-4-sulfo-1-naphthylazo)-3-naphthoic acidCalcon-carboxylic Acid3-Hydroxy-4-((2-hydroxy-4-sulfonaphthalen-1-yl)diazenyl)-2-naphthoic acid
Show more names
Calcium carboxylic acid indicatorHHSNNHHSNNACAL-RED(R)NN【Dotite】NN Solutionmedium: solidCalcium carboxylate
NN2-Hydroxy-1-(2-hydroxy-4-sulfo-1-napthylazo)-3-naphthoic acid2,2'-Dihydroxy-4'-sulpho-1,1'-azonaphthalene-3-carboxylic acidQY572ZC8VGCHEMBL331220DTXSID5063156MFCD00004078NSC-97307
Database identifiers
- CAS
3737-95-9- PubChem CID
- 77330
- DTXSID
DTXSID5063156- ChEMBL
CHEMBL331220- UNII
- QY572ZC8VG
- Nikkaji
- J8.239B
Properties
Computed structural properties
- XLogP
- 4.3
- Topological polar surface area
- 165 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 4
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 798
Physicochemical properties
- Melting point
- 300 °C · 300 °C(lit.)
- Density
- 1.6 · 1.60±0.1 g/cm3(Predicted)
- bulk density
- 400 kg/m3 · 400kg/m3
- storage temp.
- room temp
- solubility
- 1 M · 1 M NaOH: 10mg/mL
- form
- Powder
- pka
- -0.5 · -0.50±0.40(Predicted)
- color
- Very dark purple to black
- Odor
- Odorless
- Water Solubility
- slightly soluble
- BRN
- 727492 · 727492
- Stability
- Stable. Incompatible with strong oxidizing agents.
- Major Application
- diagnostic assay manufacturinghematologyhistology
- InChI
- 1S/C21H14N2O7S/c24-16-10-17(31(28,29)30)13-7-3-4-8-14(13)18(16)22-23-19-12-6-2-1-5-11(12)9-15(20(19)25)21(26)27/h1-10,24-25H,(H,26,27)(H,28,29,30)/b23-22-
- InChIKey
- MVQBFZXBLLMXGS-FCQUAONHSA-N
- SMILES
- OC(=O)c1cc2ccccc2c(N=Nc3c(O)cc(c4ccccc34)S(O)(=O)=O)c1O
- CAS DataBase Reference
- 3737 · 3737-95-9(CAS DataBase Reference)
- FDA UNII
- 572 ZC8VG · QY572ZC8VG
- EPA Substance Registry System
- 2 · 2-Naphthalenecarboxylic acid, 3-hydroxy-4-[(2-hydroxy-4-sulfo-1-naphthalenyl)azo]- (3737-95-9)
- UNSPSC Code
- 12352106 · 12352106
- NACRES
- 21 · NB.21
- 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
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36-37/39
- 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
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29270000
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36-37/39
- 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
UsesCalconcarboxylic acid is used as an indicator for calcium titrations with ethylenediaminetetraacetic acid (EDTA) in the presence of magnesium.
Upstream & downstream products
Upstream raw materials
Downstream products
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Compound notes
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