Basic information
- CAS
1785-95-1- Standard SMILES
O=C(c1ccccc1)C1C(=O)c2ccccc2C1=O- InChIKey
UURMMRCWXJLUKF-UHFFFAOYSA-N- Molecular formula
- C16H10O3
- Average molar mass
- 250.25 g/mol
- Monoisotopic mass
- 250.06299418
Names & identifiers
- Preferred name
- 1,3-Indandione, 2-benzoyl-
- IUPAC
- 2-benzoylindene-1,3-dione
- English name
- 2-BENZOYL-1,3-INDANEDIONE
- Molecular formula
- C16H10O3
- Molecular weight
- 250.25
Names & synonyms
1785-95-12-Benzoyl-1,3-indanedione2-Benzoyl-1H-indene-1,3(2H)-dioneBenzoylindandione1,3-Indandione, 2-benzoyl-NSC 14011BRN 2052944DTXSID601704954-07-00-02827 (Beilstein Handbook Reference)RefChem:219309DTXCID2092986UURMMRCWXJLUKF-UHFFFAOYSA-N
Show more names
2-benzoyl-3-indandione2-Benzoyl-1,3-indanedione,98%2-benzoyl-1h-indene-3(2h)-dione
2-Benzoyl-1,3-indandione2-benzoylindene-1,3-dione1H-Indene-1,3(2H)-dione, 2-benzoyl-2-benzoylindane-1,3-dioneMFCD00051929NSC-14011NSC631512AB00403923-08
Database identifiers
- CAS
1785-95-1- PubChem CID
- 95022
- DTXSID
DTXSID60170495- ChEMBL
CHEMBL1559211- UNII
- UZ5WS54TBZ
- EC Number
- 672-275-0
- Nikkaji
- J336.317A
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 51.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 382
Physicochemical properties
- Melting point
- 108 · 108-112 °C
- Boiling point
- 455.4 · 455.4±45.0 °C(Predicted)
- Density
- 1.327 · 1.327±0.06 g/cm3(Predicted)
- pka
- 3.69 · 3.69±0.20(Predicted)
- BRN
- 2052944 · 2052944
- CAS DataBase Reference
- 1785 · 1785-95-1(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 5 WS54TBZ · UZ5WS54TBZ
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
- 264 · P264-P270-P301+P312a-P330-P501a
- Hazard Codes
- Xn
- Risk Statements
- 22 · 22
- Safety Statements
- 22 · 22-36/37
- RTECS
- 5105000 · NK5105000
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
Danger
H301 (20%): Toxic if swallowed [Danger Acute toxicity, oral]
P262, P264, P270, P280, P301+P316, P301+P317, P302+P352, P316, P321, P330, P361+P364, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 5 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 CategoriesAcute Tox. 3 (20%)
Safety data
- rtecs
- NK5105000
- hs_code
- 29143900
- Toxicity
- mouse,LD50,oral,350mg/kg (350mg/kg),Medicina et Pharmacologia Experimentalis. Vol. 17, Pg. 497, 1967.
- risk_code
- 22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 22-36/37
- Hazard statements
- H302
- Precautionary statements
- P264-P270-P301+P312a-P330-P501a
Chemistry & industry
Suppliers14 total
阿法埃莎（中国）化学有限公司400-6106006 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
宝鸡缔都医药化工有限公司029-81145305 17791533577 · [email protected]
四川库利南科技有限公司400-1166-196 18981987031 · [email protected]
赛默飞世尔科技（中国）有限公司800-810-5118 · [email protected]
陕西麟邦实业有限公司17709134430 · [email protected]
天成化工(江苏)有限公司0512-66387919 18662433356 · [email protected]
山东小野化学股份有限公司0539-6362799 20）
杭州洁汉化工有限公司+86-571-86217390; +8618058761490 · [email protected]
厦门盈融达化工有限公司+86-0592-6210733 · [email protected]
深圳聚合生化科技有限公司+86-400-002-6226 13028896684 · [email protected]
XIAMEN AMITY INDUSTRY AND TRADE CO., LTD.+8618950047208 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
JACS-郑州杰克斯化工产品有限公司0371-86259281 13223061139 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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