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82-44-0 structure

9,10-Anthracenedione,1-chloro-

Iupac Name:1-chloroanthracene-9,10-dione
CAS No.:82-44-0
EINECS(EC#): 201-421-4
Molecular Weight:242.65718
Molecular Formula:C14H7ClO2 (isomer)
1. Names and Identifiers
1.1 Synonyms

.alpha.-Chloroanthraquinone .alpha.-Monochloroanthraquinone 1-Chloranthrachinon 1-Chloranthrachinon (czech).alpha.-chloroanthraquinone 1-Chloranthrachinon [Czech] 1-chloranylanthracene-9,10-dione 1-Chloro anthraquinone 1-CHLORO AQ 1-Chloro-9,10-anthracenedione 1-Chloro-9,10-anthraquinone 1-chloro-9,10-dihydroanthracene-9,10-dione 1-Chloroanthra-9,10-quinone 1-Chloroanthra-9,10-quinone # 1-chloro-anthracene-9,10-dione 1-chloroanthracene-9,10-dione 1-Chloroanthraquinone 1-chloro-anthraquinone 1-Chloroanthraquinone, 98% 1-Chloroanthraquinone1-chloroanthraquinone 26264-07-3 4-07-00-02559 (Beilstein Handbook Reference) 82-44-0 9, 1-chloro- 9,10-Anthracenedione, 1-chloro- 9,10-Anthracenedione, chloro- 96S5SQV15V A840334 AC-10631 a-Chloroanthraquinone ACMC-1BLT0 AE-641/00185034 AI3-38116 AK116978 AKOS003632854 alpha-Chloroanthraquinone alpha-Monochloroanthraquinone a-Monochloroanthraquinone Anthraquinone, 1-chloro- Anthraquinone,1-chloro- (6CI,7CI,8CI) ANW-37566 AS-59737 BRN 1912752 C-36197 CAS-82-44-0 CHEMBL3560876 Chloro-9,10-anthracenedione Chloroanthraquinone CTK3J2482 DB-056613 DSSTox_CID_31144 DSSTox_GSID_52571 DTXSID7052571 EINECS 201-421-4 FT-0607644 HSDB 2565 KS-00000VMR KSC492I8F LS-20647 MCULE-4626930752 MFCD00001189 NCGC00357175-01 NS00038200 NSC 30428 NSC 5138 NSC30428 NSC-30428 NSC5138 NSC-5138 Q27271927 SBB000825 SCHEMBL36815 ST033524 STK396664 Tox21_303937 UNII-96S5SQV15V W-104176 WLN: L C666 BV IVJ DG ZINC3860257

1.2 Inchi
InChI=1/C14H7ClO2/c15-11-7-3-6-10-12(11)14(17)9-5-2-1-4-8(9)13(10)16/h1-7H
1.3 InChkey
BOCJQSFSGAZAPQ-UHFFFAOYSA-N
1.4 Canonical Smiles
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=CC=C3)Cl
1.5 Isomers Smiles
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=CC=C3)Cl
2. 3D Conformer
3. Properties
3.1 Appearance
light yellow crystalline powder
3.2 Density
1.418
3.3 Melting Point
157-162℃
3.4 Boiling Point
425.7ºC at 760 mmHg
3.5 Refractive Index
1.6245 (172 C)
3.6 Flash Point
425.7ºC at 760 mmHg
3.7 Solubility
insoluble SOLVENT
3.8 Color/Form
YELLOW NEEDLES FROM TOLUENE OR ALCOHOL
3.9 Stability
Stable at room temperature in closed containers under normal storage and handling conditions.
3.9 Stability
3.10 HS Code
29147090
3.11 Storage temp
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
3.12 Spectral properties
MAX ABSORPTION (METHANOL): 253 NM (LOG E= 4.63); 266 NM (LOG E= 4.15); 333 NM (LOG E= 3.70); 415 NM (LOG E= 2.00)
SADTLER REFERENCE NUMBER: 2984 (IR, PRISM)
IR: 21039 (Sadtler Research Laboratories IR Grating Collection)
UV: 859 (Sadtler Research Laboratories Spectral Collection)
NMR: 182 (Sadtler Research Laboratories Spectral Collection)
MASS: 196 (Aldermaston, Eight Peak Index of Mass Spectra, UK)
4. Safety and Handling
4.1 Hazard Codes
Xi
4.2 Risk Statements
R36/37/38
4.3 Safety Statements
S24/25
4.4 Skin, Eye, and Respiratory Irritations
A skin, eye irritant.
4.6 Transport
20kgs
4.7 Other Preventative Measures
SRP: The scientific literature for the use of contact lenses in industry is conflicting. The benefit or detrimental effects of wearing contact lenses depend not only upon the substance, but also on factors including the form of the substance, characteristics and duration of the exposure, the uses of other eye protection equipment, and the hygiene of the lenses. However, there may be individual substances whose irritating or corrosive properties are such that the wearing of contact lenses would be harmful to the eye. In those specific cases, contact lenses should not be worn. In any event, the usual eye protection equipment should be worn even when contact lenses are in place.
4.8 Protective Equipment and Clothing
A skin, eye irritant.
4.9 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.
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Eye irritation, Category 2

Specific target organ toxicity \u2013 single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H315 Causes skin irritation

H319 Causes serious eye irritation

H335 May cause respiratory irritation

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P271 Use only outdoors or in a well-ventilated area.

Response

P302+P352 IF ON SKIN: Wash with plenty of water/...

P321 Specific treatment (see ... on this label).

P332+P313 If skin irritation occurs: Get medical advice/attention.

P362+P364 Take off contaminated clothing and wash it before reuse.

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P337+P313 If eye irritation persists: Get medical advice/attention.

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.

Storage

P403+P233 Store in a well-ventilated place. Keep container tightly closed.

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

9. Computational chemical data
  • Molecular Weight:242.65718g/mol
  • Molecular Formula:C14H7ClO2
  • XLogP3-AA:4
  • Exact Mass:242.013457
  • Monoisotopic Mass:242.013457
  • Complexity:352
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:34.1
  • Heavy Atom Count:17
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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