Basic information
- CAS
129-40-8- Standard SMILES
O=C1c2cccc([N+](=O)[O-])c2C(=O)c2cccc(Cl)c21- InChIKey
VOZLLWQPJJSWPR-UHFFFAOYSA-N- Molecular formula
- C14H6ClNO4
- Average molar mass
- 287.65 g/mol
- Monoisotopic mass
- 286.9985354
Names & identifiers
- Preferred name
- 1-Chloro-5-nitroanthraquinone
- IUPAC
- 1-chloro-5-nitroanthracene-9,10-dione
- English name
- 1-chloro-5-nitroanthraquinone
- Molecular formula
- C14H6ClNO4
- Molecular weight
- 287.65
Names & synonyms
1-CHLORO-5-NITROANTHRAQUINONE129-40-85-Chloro-1-nitroanthraquinone1-Chlor-5-nitroanthrachinonAnthraquinone, 1-chloro-5-nitro-1-Nitro-5-chloroanthraquinone9,10-Anthracenedione, 1-chloro-5-nitro-HSDB 2583NSC 4994EINECS 204-944-6ZPE5W4ED201-Chlor-5-nitroanthrachinon [Czech]
Show more names
BRN 2142744NSC-4994DTXSID10596004-07-00-02561 (Beilstein Handbook Reference)1-NITRO-5-CHLOROANTHRAQUINONE [HSDB]1-chlor-5-nitroanthrachinon (Czech)1Chlor5nitroanthrachinonRefChem:431437
Database identifiers
- CAS
129-40-8- PubChem CID
- 8510
- DTXSID
DTXSID1059600- UNII
- ZPE5W4ED20
- EC Number
- 204-944-6
- Nikkaji
- J53.429C
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 80 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 461
Experimental & physicochemical properties
Chemical ClassesDyes -> Anthraquinone Dyes
DecompositionWhen heated to decomp it emits very tox fumes of /hydrogen chloride and nitrogen oxides/.
Physicochemical properties
- Melting point
- 314 °C · 314°C
- Density
- 1.3961 · 1.3961 (rough estimate)
- refractive index
- 1.693 · 1.6930 (estimate)
- FDA UNII
- 5 W4ED20 · ZPE5W4ED20
- EPA Substance Registry System
- 9 · 9,10-Anthracenedione, 1-chloro-5-nitro- (129-40-8)
- TSCA
- TSCA listed
- Hazardous Substances Data
- 129 · 129-40-8(Hazardous Substances Data)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Hazards SummaryEmergency treatment: Anthraquinones; Anthraquinones have cathartic action after ingestion, and in severe cases, may cause kidney damage, liver enzyme elevation, GI hemorrhage, seizures, and coma; [HSDB] Mild irritant in rabbit eye; [RTECS]
Safety & protection
Disposal Methods
SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.
Toxicology
Adverse EffectsNeurotoxin - Other CNS neurotoxin
Human Toxicity Excerpts
CAUTION: LOW SYSTEMIC TOXICITY, BUT MAY CAUSE SKIN IRRITATION, SENSITIZATION. /ANTHRAQUINONE/
Chronic neurotoxic effects include vision disturbances. /From table; Quinones/
Non-Human Toxicity Excerpts
...MICE BEING UNHARMED BY SINGLE ORAL DOSES OF 5,000 MG/KG. /ANTHRAQUINONE/
ANTHRAQUINONE...HAS BEEN NOTED ONLY IN EXPTL ANIMAL EYES TO CAUSE IRRITATION & INFLAMMATION WHEN APPLIED TO THE EYE. ...IT IS POSSIBLE THAT IRRITATION IS DUE TO MECHANIC ACTION OF POWDER RATHER THAN TO TOXIC EFFECT... /ANTHRAQUINONE/
Acute neurotoxic effects reported in animals include convulsions; medullary paralysis. /From table; Quinones/
Safety data
- tsca
Chemistry & industry
Pharmacology
Metabolism/MetabolitesQuinones (ie, 6,12-dione) have been shown to undergo oxidation-reduction cycles involving quinone, hydroquinone, and molecular oxygen, resulting in the formation of oxygen radicals and semiquinone radicals. /Quinones/
Uses & manufacturing
Uses
Used as a chemical intermediate for anthraquinone dyes and 1-amino-5-chloroanthraquinone; [HSDB]
CHEM INT FOR ANTHRAQUINONE DYES & FOR 1-AMINO-5-CHLOROANTHRAQUINONE
U.S. Production(1972) 1.81X10+7 GRAMS
Methods of ManufacturingPOSSIBLY BY REACTION OF 1-NITRO-5-ANTHRAQUINONESULFONIC ACID WITH O-DICHLOROBENZENE & SODIUM PERCHLORITE
General Manufacturing Information9,10-Anthracenedione, 1-chloro-5-nitro-: INACTIVE
Suppliers13 total
江苏艾康生物医药研发有限公司025-025-66113011 15955137747 · [email protected]
Nantong Honglong Chemical Co., Ltd+86-86-13078814179 +8619052560825 · [email protected]
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
湖北楚盛威化工有限公司87891008 18971625309 · [email protected]
陕西缔都医药化工有限公司029-81024372 17792795018 · [email protected]
陕西缔都医药化工有限公司
Related reactions
0 records
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Compound notes
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