Basic information
- CAS
84-47-9- Standard SMILES
CC(C)(C)c1ccc2c(c1)C(=O)c1ccccc1C2=O- InChIKey
YTPSFXZMJKMUJE-UHFFFAOYSA-N- Molecular formula
- C18H16O2
- Average molar mass
- 264.3 g/mol
- Monoisotopic mass
- 264.11502975
Names & identifiers
- Preferred name
- 2-tert-Butylanthraquinone
- IUPAC
- 2-tert-butylanthracene-9,10-dione
- English name
- 2-tert-Butylanthraquinone
- Molecular formula
- C18H16O2
- Molecular weight
- 264.32
Names & synonyms
2-tert-Butylanthraquinone9,10-Anthracenedione, 2-(1,1-dimethylethyl)-EINECS 201-531-2NSC 30548Anthraquinone, 2-tert-butylDTXSID3058903RefChem:89416DTXCID7048378201-531-2YTPSFXZMJKMUJE-UHFFFAOYSA-N84-47-92-(tert-butyl)anthracene-9,10-dione
Show more names
ButylanthraquinoneLABOTEST-BB LT0015962-tert-butyl anthroneLABOTEST-BB LT00159624tert-Butylanthraquinon2-tert-Butylanthraquinone,95%
2-tert-butylanthracene-9,10-dione2-tert-Butyl-9,10-anthraquinoneAnthraquinone, 2-tert-butyl-beta-tert-ButylanthraquinoneMFCD000012322-tert-butyl-9,10-dihydroanthracene-9,10-dione2-t-butylanthraquinoneNSC30548
Database identifiers
- CAS
84-47-9- PubChem CID
- 66532
- DTXSID
DTXSID3058903- ChEMBL
CHEMBL1525161- UNII
- 6D4HUF2LSS
- EC Number
- 201-531-2
- Nikkaji
- J150.915B
Properties
Computed structural properties
- XLogP
- 5.2
- Topological polar surface area
- 34.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 418
Experimental & physicochemical properties
SpringerMaterials PropertiesBoiling point
Physicochemical properties
- Melting point
- 98 · 98-100 °C (lit.)
- Boiling point
- 367.55 °C · 367.55°C (rough estimate)
- Density
- 1.0897 · 1.0897 (rough estimate)
- refractive index
- 1.52 · 1.5200 (estimate)
- storage temp.
- 2 · Storage temp. 2-8°C
- solubility
- almost transparency in hot Methanol
- form
- powder to crystal
- color
- Light yellow to Yellow to Orange
- InChI
- InChI=1S/C18H16O2/c1-18(2,3)11-8-9-14-15(10-11)17(20)13-7-5-4-6-12(13)16(14)19/h4-10H,1-3H3
- InChIKey
- YTPSFXZMJKMUJE-UHFFFAOYSA-N
- SMILES
- C1=C2C(C(=O)C3=C(C2=O)C=CC=C3)=CC=C1C(C)(C)C
- LogP
- 4.124 · 4.124 (est)
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
H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
P273, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationChemical: 9,10-Anthracenedione, 2-(1,1-dimethylethyl)-
Hazard Classes and CategoriesAquatic Acute 1 (100%)
Safety data
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- CB0487500
- ridadr
- 3077
- hs_code
- 29146990
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS09
- safety_code
- 24/25
- hazard_class
- 9
- packing_group
- III
- Hazard statements
- H410
- Precautionary statements
- P273-P391-P501
Chemistry & industry
Uses & manufacturing
General Manufacturing Information9,10-Anthracenedione, 2-(1,1-dimethylethyl)-: ACTIVE
Applications
Uses2-tert-Butylanthraquinone is used in application of 2-substituted anthraquinone derivatives for the preparation of pharmaceuticals for the treatment of Candida albicans infection.
Suppliers100 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
阿诺西（上海）生物技术有限公司400-1107768 15058188853 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
杭州品高化工有限公司0571-87658025 · [email protected]
爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
河北枫嘉新材料科技有限公司+86-0311-87836622 +86-18712993135 · [email protected]
广州蓝宁生物科技有限公司15813355568 · [email protected]
衢州明锋化工有限公司0570-3062502 13819002126;13819008176 · [email protected]
上海迈瑞尔生化科技有限公司
Related reactions
2 records
Compound notes
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