Basic information
- CAS
7506-66-3- Standard SMILES
O=C1NC(=O)[C@@H]2CCCC[C@H]12- InChIKey
WLDMPODMCFGWAA-OLQVQODUSA-N- Molecular formula
- C8H11NO2
- Average molar mass
- 153.18 g/mol
- Monoisotopic mass
- 153.07897859
Names & identifiers
- Preferred name
- cis-Hexahydrophthalimide
- IUPAC
- (3aS,7aR)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
- English name
- 1,2-Cyclohexanedicarboximide
- Molecular formula
- C8H11NO2
- Molecular weight
- 153.18
Names & synonyms
cis-HexahydrophthalimideDTXSID701229179rel-(3aR,7aS)-Hexahydro-1H-isoindole-1,3(2H)-dioneRefChem:577402DTXCID801660413231-360-97506-66-3cis-Hexahydro-1H-isoindole-1,3(2H)-dionecis-1,2-Cyclohexanedicarboximide1H-Isoindole-1,3(2H)-dione, hexahydro-, (3aR,7aS)-rel-cis -1,2-Cyclohexanedicarboximide1,2-Cyclohexanedicarboximide, (Z)-
Show more names
Hexahydro-1H-isoindole-1,3(2H)-dionePerospirone Impurity 11,2-Cyclohexanedicarboximid1,3-dimethyl-21-nitrosourea1α,2α-Cyclohexanedicarbimide1,2-Cyclohexanedicarboximidecis-cyclohexanedicarboximide(z)-2-cyclohexanedicarboximide
MFCD00067706(3aR,7aS)-hexahydro-1H-isoindole-1,3(2H)-dione(3aR,7aS)-octahydro-1H-isoindole-1,3-dione(3aR,7aS)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dionePerospirone Impurity 2NSC-407018PerhydrophthalimideEINECS 231-360-9
Database identifiers
- CAS
7506-66-3- PubChem CID
- 6992236
- DTXSID
DTXSID701229179- UNII
- DJ83GRX3YC
- EC Number
- 231-360-9
- Nikkaji
- J307.850G
Properties
Computed structural properties
- XLogP
- 0.6
- Topological polar surface area
- 46.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 190
Physicochemical properties
- Melting point
- 132 °C · 132 °C
- Boiling point
- 330.8 · 330.8±11.0 °C(Predicted)
- Density
- 1.18 · 1.18
- Flash point
- 159.3 ℃ · 159.3℃
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2-8°C
- pka
- 11.97 · 11.97±0.20(Predicted)
- Appearance
- White to off-white Solid
- InChI
- InChI=1/C8H11NO2/c10-7-5-3-1-2-4-6(5)8(11)9-7/h5-6H,1-4H2,(H,9,10,11)/t5-,6+
- InChIKey
- WLDMPODMCFGWAA-OLQVQODUNA-N
- SMILES
- C1(=O)[C@]2([H])[C@@]([H])(CCCC2)C(=O)N1 |&1:2,4,r|
- CAS DataBase Reference
- 7506 · 7506-66-3(CAS DataBase Reference)
- FDA UNII
- 83 GRX3YC · DJ83GRX3YC
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- hs_code
- 29251900
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers100 total
湖北永阔科技有限公司027-59223108 15972152991 · [email protected]
湖北万得化工有限公司15377098680 15377098680 · [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]
武汉欣扬瑞和化学科技有限公司13720274133 · [email protected]
天津市汉康医药生物技术有限公司22-23256366 15620629054 · [email protected]
上海腾准生物科技有限公司19821570922 · [email protected]
Hangzhou Pharma & Chem Co., Ltd.+86-0571-87040515 +8613958180668 · [email protected]
陕西缔都新材料有限公司029-63373950 17392216152 · [email protected]
Related reactions
3 records
Compound notes
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