Basic information
- CAS
826-73-3- Standard SMILES
O=C1CCCCc2ccccc21- InChIKey
KWHUHTFXMNQHAA-UHFFFAOYSA-N- Molecular formula
- C11H12O
- Average molar mass
- 160.21 g/mol
- Monoisotopic mass
- 160.088815
Overview
structure in first source
Names & identifiers
- Preferred name
- Benzosuberone
- IUPAC
- 6,7,8,9-tetrahydrobenzo[7]annulen-5-one
- English name
- 1-Benzosuberone
- Molecular formula
- C11H12O
- Molecular weight
- 160.21
Names & synonyms
1-Benzosuberone826-73-3Benzosuberone1-Benzosuberanone2,3-Benzosuberone6,7,8,9-Tetrahydro-5H-benzocyclohepten-5-onePK6CAL2PHUNSC-87961DTXSID50231908RefChem:538590DTXCID40154399212-558-4
Show more names
alpha-Benzosuberone1-Benzosuberone 99%1-Benzosuberone ,97%
6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-one6,7,8,9-tetrahydrobenzo[7]annulen-5-oneBenzsuberoneMFCD000041445-Benzocycloheptanone5H-Benzocyclohepten-5-one, 6,7,8,9-tetrahydro-6,7,8,9-Tetrahydrobenzocyclohepten-5-oneBenzo(b)cycloheptan-1-one
Database identifiers
- CAS
826-73-3- PubChem CID
- 70003
- DTXSID
DTXSID50231908- UNII
- PK6CAL2PHU
- EC Number
- 212-558-4
- Nikkaji
- J5.188H
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 174
Experimental & physicochemical properties
SpringerMaterials PropertiesChemical shift
Physicochemical properties
- Melting point
- 202 °C · 202 °C
- Boiling point
- 270 °C · 270 °C (lit.)
- Density
- 1.071 g/mL · 1.071 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.564(lit.)
- Flash point
- 230 °F · >230 °F
- storage temp.
- Sealed in dry,Room Temperature
- form
- clear liquid
- color
- Colorless to Light orange to Yellow
- BRN
- 636823 · 636823
- InChI
- InChI=1S/C11H12O/c12-11-8-4-2-6-9-5-1-3-7-10(9)11/h1,3,5,7H,2,4,6,8H2
- InChIKey
- KWHUHTFXMNQHAA-UHFFFAOYSA-N
- SMILES
- C12=CC=CC=C1CCCCC2=O
- CAS DataBase Reference
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 50% (1 of 2) of reports.
Warning
H315 (50%): 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information5H-Benzocyclohepten-5-one, 6,7,8,9-tetrahydro-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesSkin Irrit. 2 (50%)
Safety data
- PPE
- Eyeshields, Gloves, multi-purpose combination respirator cartridge (US)
- wgk
- 3
- hs_code
- 29143990
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 24/25
- Storage Class
- 10 - Combustible liquids
- Hazard statements
- H302
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Applications
Uses1-Benzosuberone is used in the synthesis of novel benzosuberone bearing coumarin moieties as potential anticancer agents.
Upstream & downstream products
Downstream products
Suppliers100 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
湖北永阔科技有限公司027-59223108 15972152991 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
上海凌富药物研究有限公司+86(21)5895 0110 19945755304 · [email protected]
湖北万得化工有限公司15377098680 15377098680 · [email protected]
苏州哈诗维生物科技有限公司13951186658 · [email protected]
湖北威德利化学试剂有限公司181-6332-1995 18062128043 · [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021-50706066 15221275939 · [email protected]
杭州品高化工有限公司0571-87658025 · [email protected]
Related reactions
32 records
Compound notes
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