Basic information
- CAS
1217-45-4- Standard SMILES
N#Cc1c2ccccc2c(C#N)c2ccccc12- InChIKey
BIOPPFDHKHWJIA-UHFFFAOYSA-N- Molecular formula
- C16H8N2
- Average molar mass
- 228.25 g/mol
- Monoisotopic mass
- 228.06874826
Overview
Anthracene-9,10-dinitrile is an anthracenedinitrile carrying cyano groups at positions 9 and 10. It is an acene-9,10-dinitrile and an anthracenedinitrile.
Names & identifiers
- Preferred name
- 9,10-Dicyanoanthracene
- IUPAC
- anthracene-9,10-dicarbonitrile
- English name
- 9,10-Dicyanoanthracene
- Molecular formula
- C16H8N2
- Molecular weight
- 228.25
Names & synonyms
9,10-Dicyanoanthracene9,10-Anthracenedicarbonitrile1217-45-4DTXSID4061628RefChem:107481DTXCID4033718679-755-9anthracene-9,10-dicarbonitrileanthracene-9,10-dinitrileMFCD000417339,10-DicyanoanthracenNSC17556
Show more names
DCADCAsensitizerRARECHEM AQ BD AN079,10-Dicyanoanthracene>anthracene-9,10-dinitrile9,10-ANTHRACENEDICARBONITRILE 99%
NSC 17556SCHEMBL150623SCHEMBL29429129CHEBI:51302HMS1579K10ALBB-023380NSC-175569,10-Anthracenedicarbonitrile, 97%
Database identifiers
- CAS
1217-45-4- PubChem CID
- 71035
- DTXSID
DTXSID4061628- ChEBI
CHEBI:51302- EC Number
- 679-755-9
- Nikkaji
- J47.160G
Properties
Computed structural properties
- XLogP
- 4
- Topological polar surface area
- 47.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 345
Experimental & physicochemical properties
SpringerMaterials PropertiesDiamagnetic susceptibility
Physicochemical properties
- Melting point
- 340 °C · 340 °C(lit.)
- Boiling point
- 360.06 °C · 360.06°C (rough estimate)
- Density
- 1.2027 · 1.2027 (rough estimate)
- refractive index
- 1.5635 · 1.5635 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- form
- powder to crystal
- color
- Light yellow to Yellow
- BRN
- 1646384 · 1646384
- InChI
- InChI=1S/C16H8N2/c17-9-15-11-5-1-2-6-12(11)16(10-18)14-8-4-3-7-13(14)15/h1-8H
- InChIKey
- BIOPPFDHKHWJIA-UHFFFAOYSA-N
- SMILES
- C1=C2C(C(C#N)=C3C(=C2C#N)C=CC=C3)=CC=C1
- CAS DataBase Reference
- 1217 · 1217-45-4(CAS DataBase Reference)
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
Danger
H301 (50%): Toxic if swallowed [Danger Acute toxicity, oral]
P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 3 (50%)
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- 3439
- hs_code
- 29269095
- risk_code
- 20/21/22
- Signal word
- Danger
- Symbol(GHS)
- GHS06,GHS07
- hazard_code
- Xn
- safety_code
- 22-24/25
- hazard_class
- 6.1
- Storage Class
- 11 - Combustible Solids
- packing_group
- III
- Hazard statements
- H301+H311+H331-H315-H319
- Precautionary statements
- P261-P264-P270-P271-P280-P301+P310+P330-P302+P352+P312+P361+P364-P304+P340+P311-P305+P351+P338+P337+P313-P403+P233-P405-P501
Chemistry & industry
Uses & manufacturing
General Manufacturing Information9,10-Anthracenedicarbonitrile: ACTIVE
Applications
Uses9,10-Anthracenedicarbonitrile may be used as photosensitizer to investigate the photoisomerization of trans-stilbene (TS) in sodium dodecyl sulfate (SDS)/benzyl alcohol (BA)/H2O system.
General Description9,10-Anthracenedicarbonitrile (DCA, ADC) is an anthracene derivative. Photochemical reactions of DCA in MeCN-MeOH or MeCN-H2O containing hydroxides or methoxides affords 9-methylimino-10-anthracenecarbonitrile. It participates in the generation of nucleophilic α-hydroxymethyl radicals from α-silyl ethers by irradiation. Binding energy of 9,10-anthracenedicarbonitrile adsorbed onto graphene is -1.23eV.
Upstream & downstream products
Upstream raw materials
Suppliers84 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
Related reactions
3 records
Compound notes
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