Basic information
- CAS
2498-66-0- Standard SMILES
O=C1c2ccccc2C(=O)c2c1ccc1ccccc21- InChIKey
LHMRXAIRPKSGDE-UHFFFAOYSA-N- Molecular formula
- C18H10O2
- Average molar mass
- 258.3 g/mol
- Monoisotopic mass
- 258.06807956
Names & identifiers
- Preferred name
- Benz(a)anthracene-7,12-dione
- IUPAC
- benzo[a]anthracene-7,12-dione
- English name
- 1,2-Benzanthraquinone
- Molecular formula
- C18H10O2
- Molecular weight
- 258.27
Names & synonyms
1,2-Benzanthraquinone2498-66-0Benz[a]anthracene-7,12-dioneSirius Yellow GBENZ(A)ANTHRACENE-7,12-DIONE7,12-Benz(a)anthraquinoneC.I. 59000BL89U5YZBKDTXSID8051916NSC-7961CI-59000RefChem:105448
Show more names
c.i.59000NAPHTHANTHRAQUINONE1,2-BENZANTHRACHINONBenz[a]anthraquinone
DTXCID3030478219-693-8Tetraphene-7,12-dioneBenzanthraquinoneBenzanthracene-7,12-dione1,2-BenzoanthraquinoneBenzo[a]anthracene-7,12-dione1,2-Benzo-9,10-anthraquinone
Database identifiers
- CAS
2498-66-0- PubChem CID
- 17253
- DTXSID
DTXSID8051916- UNII
- BL89U5YZBK
- EC Number
- 219-693-8
- Nikkaji
- J7.596E
Properties
Computed structural properties
- XLogP
- 4.1
- Topological polar surface area
- 34.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 427
Experimental & physicochemical properties
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
Collision Cross Section155.7 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID8051916]
Physicochemical properties
- Melting point
- 169 · 169-171 °C(lit.)
- Boiling point
- 361.53 °C · 361.53°C (rough estimate)
- Density
- 1.1584 · 1.1584 (rough estimate)
- refractive index
- 1.52 · 1.5200 (estimate)
- storage temp.
- Refrigerator
- solubility
- Chloroform (Slightly), Methanol (Slightly, Heated)
- form
- Solid
- color
- Yellow
- BRN
- 2052941 · 2052941
- Henry's Law Constant
- 4.2 · 4.2×102 mol/(m3Pa) at 25℃, Parnis et al. (2015)
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
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- CW4591000
- ridadr
- 2811
- hs_code
- 29146990
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26
- hazard_class
- 6.1(b)
- packing_group
- III
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P233-P260-P261-P264-P271-P280-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenz[a]anthracene-7,12-dione: INACTIVE
Applications
UsesBenz[a]anthracene-7,12-dione is a polycyclic aromatic hydrocarbon that is present in the emission soot of biomass fuels combustion. Benz[a]anthracene-7,12-dione is an urban air contaminant and also a potential mutagen & carcinogen.
Upstream & downstream products
Downstream products
Suppliers85 total
北京广文精细化工研究所010-69293631 13522011782 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
Shandong chuangyingchemical Co., Ltd.18853181302 · [email protected]
Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海麦克林生化科技股份有限公司
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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