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Basic information
- CAS
844-25-7- Standard SMILES
N#CC1c2ccccc2C=CN1C(=O)c1ccccc1- InChIKey
HIRCCKPODGFADB-UHFFFAOYSA-N- Molecular formula
- C17H12N2O
- Average molar mass
- 260.29 g/mol
- Monoisotopic mass
- 260.094963
Names & identifiers
- Preferred name
- 2-Benzoyl-1,2-dihydro-1-isoquinolinecarbonitrile
- IUPAC
- 2-benzoyl-1H-isoquinoline-1-carbonitrile
- English name
- 1-Cyano-2-benzoyl-1,2-dihydroisoquinoline
- Molecular formula
- C17H12N2O
- Molecular weight
- 260.29
Names & synonyms
2-Benzoyl-1,2-dihydro-1-isoquinolinecarbonitrileRefChem:465584654-873-3844-25-72-benzoyl-1,2-dihydroisoquinoline-1-carbonitrile1-Cyano-2-benzoyl-1,2-dihydroisoquinoline2-benzoyl-1H-isoquinoline-1-carbonitrile2-Benzoyl-1-cyano-1,2-dihydroisoquinolineNSC254282-Benzoyl-1,2-dihydro-isoquinoline-1-carbonitrileMaybridge1_000014MixCom1_000014
Show more names
NSC168210RARECHEM AQ NN 02532-Benzoyl-cyano-1,2-Dihydroisoquinoline2-BENZOYL-1-CYANO-1,2-DIHYDROISQUINOLINE2-(benzoyl)-1H-isoquinoline-1-carbonitrile2-phenylcarbonyl-1H-isoquinoline-1-carbonitrile1-Isoquinolinecarbonitrile, 2-benzoyl-1,2-dihydro-
MLS000710653SCHEMBL1445597CHEMBL1329005SCHEMBL16303071DTXSID40282323HMS2757E16CCG-15121MFCD00024132
Database identifiers
- CAS
844-25-7
Properties
Computed structural propertiesFilling in
- XLogP
- 3
- Topological polar surface area
- 44.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 441
Experimental & physicochemical properties
Solubility27.6 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501
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
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P273, P301+P317, P330, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers21 total
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
T&W GROUP021-61551611 13296011611 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
天津希恩思生化科技有限公司400 638 7771 · [email protected]
武汉泰凯塞科技有限公司027-86697669 13986148687 · [email protected]
上海遐瑞医药科技有限公司+86 21 61551611
江苏艾康生物医药研发有限公司025-66113011 13913916777 · [email protected]
上海诺宝化工有限公司+86(0)21 60484900
PT CHEM GROUP LIMITED+86-85511178; +86-85511178 · [email protected]
Related reactions
9 records
Compound notes
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