1-Nitroanthraquinone-2-carboxylic acid

HCID 31413

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Basic information

CAS: 128-67-6
Standard SMILES: O=C1c2ccccc2C(=O)c2c1ccc(C(=O)O)c2[N+](=O)[O-]
InChIKey: PMOCDYOEOUEPAN-UHFFFAOYSA-N
Molecular formula: C15H7NO6
Average molar mass: 297.22 g/mol
Monoisotopic mass: 297.02733694

Overview

structure given in first source

Names & identifiers

Preferred name: 1-Nitroanthraquinone-2-carboxylic acid
IUPAC: 1-nitro-9,10-dioxoanthracene-2-carboxylic acid
English name: kyselina1-nitroanthrachinon-2-karboxylova
Molecular formula: C15H7NO6
Molecular weight: 297.22

Names & synonyms

1-nitroanthraquinone-2-carboxylic acidRefChem:5487601-NA-2-CA128-67-61-Nitro-2-carboxyanthraquinone1-nitro-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid1-nitro-9,10-dioxoanthracene-2-carboxylic acid2-Anthracenecarboxylic acid, 9,10-dihydro-1-nitro-9,10-dioxo-2-Anthraquinonecarboxylic acid, 1-nitro-1-Nitro-9,10-dioxo-9,10-dihydro-anthracene-2-carboxylic acid1-Nitro-2-anthraquinonecarboxylic acid2-ANTHROIC ACID, 9,10-DIHYDRO-1-NITRO-9,10-DIOXO-

Show more names

SKL380Nsc823221-Nitroanthraquinonecarboxylic acid1-nitro-2-anthraquinonecarboxylicacidKyselina 1-nitroanthrachinon-2-karbonova1-nitro-10-anthraquinone-2-carboxylicacid

NSC-823229,10-Dihydro-1-nitro-9,10-dioxo-2-anthracenecarboxylic acidEINECS 204-904-8NSC 823221-Nitro-2-anthroic acidKyselina 1-nitroanthrachinon-2-karboxylova [Czech]BRN 2948868kyselina1-nitroanthrachinon-2-karboxylova

Database identifiers

CAS: 128-67-6
PubChem CID: 31413
DTXSID: DTXSID20155768
UNII: 4ZK8YZS8TL
EC Number: 204-904-8
Nikkaji: J6.571D

Properties

Computed structural properties

XLogP: 2.2
Topological polar surface area: 117 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 6
Rotatable bonds: 1
Heavy atoms: 22
Formal charge: 0
Complexity: 539

Physicochemical properties

Melting point: 283 °C · 283 °C
Boiling point: 438.74 °C · 438.74°C (rough estimate)
Density: 1.3788 · 1.3788 (rough estimate)
refractive index: 1.6231 · 1.6231 (estimate)
pka: 1.45 · 1.45±0.20(Predicted)
EWG's Food Scores: 1 · 1
Symbol(GHS): 7 · GHS07,GHS09
Signal word: Warning
Hazard statements: 302 · H302-H400
Precautionary statements: 273 · P273-P391-P501-P264-P270-P301+P312-P330-P501

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P273, P301+P317, P330, P391, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.