Basic information
- CAS
117-11-3- Standard SMILES
Nc1cccc2c1C(=O)c1cccc(Cl)c1C2=O- InChIKey
QIHMGEKACAOTPE-UHFFFAOYSA-N- Molecular formula
- C14H8ClNO2
- Average molar mass
- 257.67 g/mol
- Monoisotopic mass
- 257.0243562
Names & identifiers
- Preferred name
- 1-Amino-5-chloroanthraquinone
- IUPAC
- 1-amino-5-chloroanthracene-9,10-dione
- English name
- 1-Amino-5-chloroanthraquinone
- Molecular formula
- C14H8ClNO2
- Molecular weight
- 257.67
Names & synonyms
1-AMINO-5-CHLOROANTHRAQUINONE9,10-Anthracenedione, 1-amino-5-chloro-1-Chlor-5-aminoanthrachinonUNII-8Y5D22IE4SHSDB 2579NSC 4996EINECS 204-174-01-Chlor-5-aminoanthrachinon [Czech]5-amino-1-chloroanthraquinoneBRN 2215893AI3-16447NSC-4996
Show more names
1-amino-5-chloroanthracene-9,10-dione1-amino-5-chloro-anthraquinon5-Chloro-1-aminoanthraquinone1-CHLORO-5-AMINOANTHRAQUINONEAnthraquinone, 1-amino-5-chloro-1-Amino-5-chloroanthra-9,10-quinone1-amino-5-chloro-10-anthracenedione
5-Chloro-1-anthraquinonylamineDTXSID60594474-14-00-00441 (Beilstein Handbook Reference)1Chlor5aminoanthrachinonRefChem:748851Chloro5aminoanthraquinone5Chloro1aminoanthraquinoneAnthraquinone, 1amino5chloro
Database identifiers
- CAS
117-11-3- PubChem CID
- 8327
- DTXSID
DTXSID6059447- UNII
- 8Y5D22IE4S
- EC Number
- 204-174-0
- Nikkaji
- J53.416A
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 60.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 384
Experimental & physicochemical properties
Chemical ClassesDyes -> Anthraquinone Dyes
Physical DescriptionPowder; [MSDSonline]
Physicochemical properties
- Melting point
- 204 · 204-210℃
- Boiling point
- 500.9 · 500.9±50.0 °C(Predicted)
- Density
- 1.2625 · 1.2625 (rough estimate)
- refractive index
- 1.527 · 1.5270 (estimate)
- pka
- -1.48 · -1.48±0.20(Predicted)
- CAS DataBase Reference
- 117 · 117-11-3(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 8 Y5D22IE4S · 8Y5D22IE4S
- NIST Chemistry Reference
- 1 · 1-Amino-5-chloroanthraquinone(117-11-3)
- EPA Substance Registry System
- 9 · 9,10-Anthracenedione, 1-amino-5-chloro- (117-11-3)
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
Warning
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)
Aggregated GHS information provided per 42 reports by companies from 2 notifications to the ECHA C&L Inventory.
Hazard information
Hazards Summary
Emergency 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] Mice tolerate anthraquinone oral doses of 5000 mg/kg without apparent adverse effects; [HSDB] An irritant; [MSDSonline]
Hazard Classes and CategoriesEye Irrit. 2 (100%)
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
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 vat dyes; [HSDB]
CHEMICAL INTERMEDIATE FOR VAT DYES
U.S. Imports
(1972) 4.37X10+6 GRAMS (PRINCPL CUSTMS DISTS)
(1974) 3.87X10+6 GRAMS (PRINCPL CUSTMS DISTS)
U.S. Production
(1972) 1.63X10+7 GRAMS
(1963) 83,000 lbs
Methods of ManufacturingPROBABLY BY REDUCTION OF 5-CHLORO-1-NITROANTHRAQUINONE (FOR EXAMPLE, WITH SODIUM SULFIDE)
General Manufacturing Information9,10-Anthracenedione, 1-amino-5-chloro-: INACTIVE
Suppliers31 total
普善实业（陕西）有限公司029-81310890 18165209495 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
Nantong Honglong Chemical Co., Ltd+86-86-13078814179 +8619052560825 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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