Basic information
- CAS
247206-80-0- Standard SMILES
N#CCC(=O)c1cccc(I)c1- InChIKey
RFIKLEHQZPGRIM-UHFFFAOYSA-N- Molecular formula
- C9H6INO
- Average molar mass
- 271.05 g/mol
- Monoisotopic mass
- 270.94941
Names & identifiers
- Preferred name
- 3-Iodobenzoylacetonitrile
- IUPAC
- 3-(3-iodophenyl)-3-oxopropanenitrile
- English name
- 3-Iodobenzoylacetonitrile
- Molecular formula
- C9H6INO
- Molecular weight
- 271.05
Names & synonyms
3-IODOBENZOYLACETONITRILE247206-80-03-(3-iodophenyl)-3-oxopropanenitrile2-(3-Iodobenzoyl)acetonitrileMFCD041143503-(3-iodophenyl)-3-oxo-propanenitrileBenzenepropanenitrile, 3-iodo-beta-oxo-2-(3-iodobenzoyl)-acetonitrilebeta-ketonitrile 5aCHEMBL390542SCHEMBL3658196BDBM16184
Show more names
Benzenepropanenitrile,3-iodo-b-oxo-Benzenepropanenitrile, 3-iodo-β-oxo-3-(3-IODO-PHENYL)-3-OXO-PROPIONITRILE
2-(3-iodobenzoyl)- acetonitrileDTXSID10469624RFIKLEHQZPGRIM-UHFFFAOYSA-NFD6032AKOS009254708AB18114SY041782Benzenepropanenitrile, 3-iodo-.beta.-oxo-
Database identifiers
- CAS
247206-80-0- PubChem CID
- 11623179
- DTXSID
DTXSID10469624- ChEMBL
CHEMBL390542
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 40.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 218
Physicochemical properties
- storage temp.
- Store at Room Tem.
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- form
- Solid
- color
- Pale Orange to Light Brown
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
- 280 · P280-P305+P351+P338
Safety & regulation
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers19 total
温州共赢化学有限公司+86-0086-577-64498589 +86-15355981851 · [email protected]
山东利腾生物科技有限公司+86-18663721413 +86-15552573001 · [email protected]
上海超悦化学科技有限公司（原上海斯比德化学）21-65679720 · [email protected]
上海安米克化学品有限公司微信 17321281695 18019252918 · [email protected]
上海相辉医药科技有限公司13761987713; 13761987713 · [email protected]
苏州爱玛特生物科技有限公司0512-56316828 4008675858 · [email protected]
Labnetwork lnc.+86-27-50766799 +86-18062016861 · [email protected]
上海馨远医药科技有限公司021-24206007 13764915196 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
Capot Chemical Co.,Ltd.+86-（0）57185586718 +86-13336195806 · [email protected]
济南利恒生物科技有限公司0531-18763987518 18763987518 · [email protected]
Related reactions
8 records
Compound notes
Loading…