Basic information
- Standard SMILES
Cc1ccc2c(c1)C(=O)c1ccccc1C2=O- InChIKey
NJWGQARXZDRHCD-UHFFFAOYSA-N- Molecular formula
- C15H10O2
- Average molar mass
- 222.24 g/mol
- Monoisotopic mass
- 222.06807956
Names & identifiers
- Preferred name
- 2-Methylanthraquinone
- IUPAC
- 2-methylanthracene-9,10-dione
- English name
- 2-Methyl anthraquinone
- Molecular formula
- C15H10O2
- Molecular weight
- 222.24
Names & synonyms
2-Methylanthraquinone84-54-8Tectoquinone2-methylanthracene-9,10-dionebeta-Methylanthraquinone2-Methyl-9,10-anthraquinone9,10-Anthracenedione, 2-methyl-2-methyl-9,10-anthracenedioneDTXSID5041439Q9P233HWAJNSC-607CHEBI:9427
Show more names
2-METHYL AQCH3C6H3COC6H4CO
DTXCID3021439RefChem:88253201-539-62-Methyl anthraquinoneTechtoquinoneTectochinonAnthraquinone, 2-methyl-2-Methylanthra-9,10-quinone
Database identifiers
- CAS
84-54-8- PubChem CID
- 6773
- DTXSID
DTXSID5041439- ChEMBL
CHEMBL21745- ChEBI
CHEBI:9427- UNII
- Q9P233HWAJ
- EC Number
- 201-539-6
- Nikkaji
- J4.896H
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 34.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 347
Experimental & physicochemical properties
Kovats Retention Index
2035；2055；2092.1
350.1；352.7
Collision Cross Section145.3 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID5041439]
Physicochemical properties
- Melting point
- 170 · 170-173 °C (lit.)
- Boiling point
- 236 · 236-238 °C/10 mmHg (lit.)
- Density
- 1.1404 · 1.1404 (rough estimate)
- vapor pressure
- 0 Pa · 0Pa at 25℃
- refractive index
- 1.66 · 1.6600 (estimate)
- Flash point
- 209 °C · 209 °C
- storage temp.
- 2 · 2-8°C
- solubility
- Soluble in Chloroform,Dichloromethane,Ethyl Acetate,DMSO,Acetone,etc.
- form
- powder to crystal
- color
- Light orange to Yellow to Green
- Water Solubility
- 1.234 mg/L · Soluble in water 1.234 mg/L @ 25°C.
- Merck
- 14 · 14,6021
- BRN
- 2050523 · 2050523
- Henry's Law Constant
- 2.4 · 2.4×102 mol/(m3Pa) at 25℃, Parnis et al. (2015)
- InChI
- 1S/C15H10O2/c1-9-6-7-12-13(8-9)15(17)11-5-3-2-4-10(11)14(12)16/h2-8H,1H3
- InChIKey
- NJWGQARXZDRHCD-UHFFFAOYSA-N
- SMILES
- Cc1ccc2C(=O)c3ccccc3C(=O)c2c1
- LogP
- 3.4 at · 3.4 at 25℃
- CAS DataBase Reference
- 84 · 84-54-8(CAS DataBase Reference)
- FDA UNII
- 9 P233HWAJ · Q9P233HWAJ
- NIST Chemistry Reference
- 9 · 9,10-Anthracenedione, 2-methyl-(84-54-8)
- EPA Substance Registry System
- 2 · 2-Methylanthraquinone (84-54-8)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 280 · P280-P302+P352-P305+P351+P338
- PPE
- Eyeshields, Gloves
- Hazard Codes
- Xi,N
- Risk Statements
- 51 · 51/53
- Safety Statements
- 22 · 22-24/25-61
- RIDADR
- 3077 · UN 3077 9/PG 3
- WGK Germany
- 3 · 3
- Hazard Note
- Irritant
- TSCA
- TSCA listed
- HS Code
- 29146990 · 29146990
- Storage Class
- 11 · 11 - Combustible Solids
- REACH Registrations
- Active
Safety & regulation
GHS classification
GHS Classification
Warning
H317 (28.6%): May cause an allergic skin reaction [Warning Sensitization, Skin]；H400 (71.4%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]；H410 (71.4%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]
P261, P272, P273, P280, P302+P352, P321, P333+P317, P362+P364, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 7 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Regulatory Information
Chemical: 9,10-Anthracenedione, 2-methyl-
Status: Active Update: 01-12-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/17757
9,10-Anthracenedione, 2-methyl-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesSkin Sens. 1 (28.6%)；Aquatic Acute 1 (71.4%)；Aquatic Chronic 1 (71.4%)
Regulatory information
Regulatory Information
Chemical: 9,10-Anthracenedione, 2-methyl-
Status: Active Update: 01-12-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/17757
9,10-Anthracenedione, 2-methyl-: Does not have an individual approval but may be used under an appropriate group standard
Safety data
- PPE
- Eyeshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 3077 9/PG 3
- hs_code
- 29146990
- risk_code
- 51/53
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,N
- hazard_note
- Irritant
- safety_code
- 22-24/25-61
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319-H335
- REACH Registrations
- Active
- Precautionary statements
- P280-P302+P352-P305+P351+P338
Chemistry & industry
Uses & manufacturing
General Manufacturing Information9,10-Anthracenedione, 2-methyl-: ACTIVE
Applications
Uses2-Methylanthraquinone is used as a pharmaceutical intermediate. It is used in smog dyes.2-Methylanthraquinone may be used in the preparation of potential bioreducible anthraquinone derivatives.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers50 total
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Additional notes
DefinitionChEBI: 2-methylanthraquinone is an anthraquinone that is 9,10-anthraquinone in which the hydrogen at position 2 is substituted by a methyl group. It derives from a 9,10-anthraquinone.
Related reactions
7 records
Linked notes
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