2-Methylanthraquinone
Basic information
- CAS
84-54-8- 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
Overview
2-methylanthraquinone is an anthraquinone that is 9,10-anthraquinone in which the hydrogen at position 2 is substituted by a methyl group. It is functionally related to a 9,10-anthraquinone.
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
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
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
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
H317 (28.6%): May cause an allergic skin reaction [Warning Sensitization, Skin]
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.
Hazard information
Regulatory Information
Chemical: 9,10-Anthracenedione, 2-methyl-
REACH registered substance: 2-methylanthraquinone (EC: 201-539-6)
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%)
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
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
Compound notes
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