4-((4-Amino-9,10-dihydro-9,10-dioxo-1-anthryl)amino)benzoic acid
Basic information
- CAS
58473-41-9- Standard SMILES
Nc1ccc(Nc2ccc(C(=O)O)cc2)c2c1C(=O)c1ccccc1C2=O- InChIKey
FSQRTGQUTVRMNV-UHFFFAOYSA-N- Molecular formula
- C21H14N2O4
- Average molar mass
- 358.3 g/mol
- Monoisotopic mass
- 358.09535693
Names & identifiers
- Preferred name
- 4-((4-Amino-9,10-dihydro-9,10-dioxo-1-anthryl)amino)benzoic acid
- IUPAC
- 4-[(4-amino-9,10-dioxoanthracen-1-yl)amino]benzoic acid
- English name
- 4-[(4-amino-9,10-dihydro-9,10-dioxo-1-anthryl)amino]benzoic acid
- Molecular formula
- C21H14N2O4
- Molecular weight
- 358.35
Names & synonyms
EINECS 261-272-6Benzoic acid, 4-[(4-amino-9,10-dihydro-9,10-dioxo-1-anthracenyl)amino]-DTXSID00692564-((4-Amino-9,10-dihydro-9,10-dioxo-1-anthryl)amino)benzoic acid4-[(4-amino-9,10-dihydro-9,10-dioxo-1-anthryl)amino]benzoic acidBenzoic acid, 4-((4-amino-9,10-dihydro-9,10-dioxo-1-anthracenyl)amino)-RefChem:509325DTXCID3042392261-272-658473-41-94-[(4-amino-9,10-dioxo-9,10-dihydroanthracen-1-yl)amino]benzoic acidSCHEMBL10790208
Show more names
ANABBlue anthraquinone dye4-[(4-amino-9,10-dioxoanthracen-1-yl)amino]benzoic acid4-[[(4-Amino-9,10-dihydro-9,10-dioxoanthracen)-1-yl]amino]benzoic acid
SCHEMBL29352991FSQRTGQUTVRMNV-UHFFFAOYSA-NDB-228974NS00033935
Database identifiers
- CAS
58473-41-9- PubChem CID
- 94069
- DTXSID
DTXSID0069256- EC Number
- 261-272-6
- Nikkaji
- J296.950E
Properties
Computed structural properties
- XLogP
- 4.4
- Topological polar surface area
- 109 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 613
Physicochemical properties
- Boiling point
- 648 · 648.0±55.0 °C(Predicted)
- Density
- 1.493 · 1.493±0.06 g/cm3(Predicted)
- pka
- 4.53 · 4.53±0.10(Predicted)
- EPA Substance Registry System
- 4 · Benzoic acid, 4-[(4-amino-9,10-dihydro-9,10-dioxo-1-anthracenyl)amino]- (58473-41-9)
- Symbol(GHS)
- 8 · GHS08,GHS07,GHS09
- Signal word
- Danger
- Hazard statements
- 317 · H317-H370-H341-H334-H360-H302+H332-H350-H410
- Precautionary statements
- 273 · P273-P391-P501-P261-P272-P280-P302+P352-P333+P313-P321-P363-P501-P260-P264-P270-P307+P311-P321-P405-P501-P201-P202-P281-P308+P313-P405-P501-P261-P285-P304+P341-P342+P311-P501
- TSCA
- TSCA listed
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H302+H332 (100%): Harmful if swallowed or if inhaled [Warning Acute toxicity, oral; acute toxicity, inhalation]
P203, P233, P260, P261, P264, P270, P271, P272, P273, P280, P284, P301+P317, P302+P352, P304+P340, P308+P316, P317, P318, P319, P321, P330, P333+P317, P342+P316, P362+P364, P391, P403, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 16 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- tsca
- TSCA listed
- Signal word
- Danger
- Symbol(GHS)
- GHS08,GHS07,GHS09
- Hazard statements
- H317-H370-H341-H334-H360-H302+H332-H350-H410
- Precautionary statements
- P273-P391-P501-P261-P272-P280-P302+P352-P333+P313-P321-P363-P501-P260-P264-P270-P307+P311-P321-P405-P501-P201-P202-P281-P308+P313-P405-P501-P261-P285-P304+P341-P342+P311-P501
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzoic acid, 4-[(4-amino-9,10-dihydro-9,10-dioxo-1-anthracenyl)amino]-: INACTIVE
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Related reactions
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Compound notes
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