(10-Cyanomethyl-anthracen-9-YL)-acetonitrile
Basic information
- CAS
62806-30-8- Standard SMILES
N#CCc1c2ccccc2c(CC#N)c2ccccc12- InChIKey
DVOPOFKLZRECLO-UHFFFAOYSA-N- Molecular formula
- C18H12N2
- Average molar mass
- 256.3 g/mol
- Monoisotopic mass
- 256.10004839
Names & identifiers
- Preferred name
- (10-Cyanomethyl-anthracen-9-YL)-acetonitrile
- IUPAC
- 2-[10-(cyanomethyl)anthracen-9-yl]acetonitrile
- English name
- (10-Cyanomethyl-anthracen-9-yl)-acetonitrile
- Molecular formula
- C18H12N2
- Molecular weight
- 256.3
Names & synonyms
62806-30-8(10-CYANOMETHYL-ANTHRACEN-9-YL)-ACETONITRILERefChem:392505684-638-02,2'-(Anthracene-9,10-diyl)diacetonitrileAnthracene-9,10-diacetonitrileMFCD002191032-[10-(cyanomethyl)-9-anthryl]acetonitrile2-[10-(cyanomethyl)anthracen-9-yl]acetonitrileMaybridge3_0031679,10-AnthracenediacetonitrileSCHEMBL11311400
Show more names
DVOPOFKLZRECLO-UHFFFAOYSA-N?9,10-bis(cyanomethyl)anthraceneHMS1439P21AKOS024331574IDI1_014554SY247772G67203F988836
Database identifiers
- CAS
62806-30-8- PubChem CID
- 620661
- EC Number
- 684-638-0
Properties
Computed structural properties
- XLogP
- 4.3
- Topological polar surface area
- 47.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 371
Physicochemical properties
- Melting point
- 346 · 346-348 °C
- Boiling point
- 527.2 · 527.2±30.0 °C(Predicted)
- Density
- 1.22 · 1.220±0.06 g/cm3(Predicted)
- storage temp.
- Store at room temperature
- Appearance
- Off-white to light yellow Solid
- InChI
- InChI=1S/C18H12N2/c19-11-9-17-13-5-1-2-6-14(13)18(10-12-20)16-8-4-3-7-15(16)17/h1-8H,9-10H2
- InChIKey
- DVOPOFKLZRECLO-UHFFFAOYSA-N
- SMILES
- C1=C2C(C(CC#N)=C3C(=C2CC#N)C=CC=C3)=CC=C1
- Symbol(GHS)
- 9 · GHS09
- Signal word
- Warning
- Hazard statements
- 400 · H400
- Precautionary statements
- 273 · P273-P391-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
H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
P273, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAquatic Acute 1 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS09
- Hazard statements
- H400
- Precautionary statements
- P273-P391-P501
Chemistry & industry
Applications
UsesUsed as an intermediate for laboratory research.
Upstream & downstream products
Upstream raw materials
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Related reactions
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Compound notes
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