Basic information
- CAS
879687-90-8- Standard SMILES
O=C1CCCC2CN(Cc3ccccc3)CC12- InChIKey
CEOKBKQHDGSNSQ-UHFFFAOYSA-N- Molecular formula
- C15H19NO
- Average molar mass
- 229.32 g/mol
- Monoisotopic mass
- 229.14666423
Names & identifiers
- Preferred name
- 2-Benzyloctahydro-4H-isoindol-4-one
- IUPAC
- 2-benzyl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-one
- English name
- 2-Benzylhexahydro-1H-isoindol-4(2H)-one
- Molecular formula
- C15H19NO
- Molecular weight
- 229.32
Names & synonyms
879687-90-82-benzyloctahydro-4H-isoindol-4-oneDTXSID20656482RefChem:256610DTXCID206072322-Benzylhexahydro-1H-isoindol-4(2H)-one2-Benzyl-octahydro-isoindol-4-one2-benzyl-octahydro-1H-isoindol-4-oneMFCD107581022-benzyl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-oneSCHEMBL1904392CEOKBKQHDGSNSQ-UHFFFAOYSA-N
Show more names
4H-Isoindol-4-one, octahydro-2-(phenylmethyl)-2-benzyl-octahydro-1H-isoindol-4-one - [B87699]
EKB68790SBB097484AKOS005073275CCG-347064LB-0216SB39321SY147813DB-116604
Database identifiers
- CAS
879687-90-8- PubChem CID
- 43811203
- DTXSID
DTXSID20656482- EC Number
- 981-971-6
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 20.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 283
Physicochemical properties
- Symbol(GHS)
- 5 · GHS05,GHS07
- Signal word
- Danger
- Hazard statements
- 302 · H302-H315-H318-H335
- Precautionary statements
- 261 · P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P310-P330-P332+P313-P362-P403+P233-P405-P501
- HazardClass
- IRRITANT
Safety & regulation
GHS classification
GHS Classification
Danger
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+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
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS07
- hazard_class
- IRRITANT
- Hazard statements
- H302-H315-H318-H335
- Precautionary statements
- P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P310-P330-P332+P313-P362-P403+P233-P405-P501
Chemistry & industry
Suppliers23 total
上海凌富药物研究有限公司+86(21)5895 0110 19945755304 · [email protected]
郑州汇聚化工有限公司0371-53399770 18037166334 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
Suzhou ARTK Medchem Co., Ltd.+86-18168183658 · [email protected]
Aladdin Scientific[email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
南京药石科技股份有限公司025-86918202 4000255188 · [email protected]
河南晟翔医药科技有限公司15515658315 · [email protected]
杰达维（上海）医药科技发展有限公司/J & W PharmLab021-64340559 · [email protected]
山东李比希生物医药科技有限公司15318973357; 15318973357 · [email protected]
成都精致化诚生物科技有限公司028-37664989 15900794981 · [email protected]
台州南峰药物研究所[email protected] 18616377689 · [email protected]
南通敏言生物医药科技有限公司0513-85921823 18662920231 · [email protected]
南京合巨药业有限公司25-57027686 17372956142 · [email protected]
Related reactions
7 records
Compound notes
Loading…