(1,1'-Biphenyl)-4,4'-dicarbonitrile
Basic information
- CAS
1591-30-6- Standard SMILES
N#Cc1ccc(-c2ccc(C#N)cc2)cc1- InChIKey
KAXYYLCSSXFXKR-UHFFFAOYSA-N- Molecular formula
- C14H8N2
- Average molar mass
- 204.23 g/mol
- Monoisotopic mass
- 204.06874826
Names & identifiers
- Preferred name
- (1,1'-Biphenyl)-4,4'-dicarbonitrile
- IUPAC
- 4-(4-cyanophenyl)benzonitrile
- English name
- 4,4'-Biphenyldicarbonitrile
- Molecular formula
- C14H8N2
- Molecular weight
- 204.23
Names & synonyms
[1,1'-Biphenyl]-4,4'-dicarbonitrile4,4'-BIPHENYLDICARBONITRILE4,4'-Dicyanobiphenyl4,4'-Diphenyldicarbonitrile(1,1'-Biphenyl)-4,4'-dicarbonitrileEINECS 216-468-639C3SL9TAGNSC 87879NSC-87879DTXSID2061806RefChem:68057DTXCID9035121
Show more names
TIMTEC-BB SBB0084554,4'-BIBENZONITRILE4,4'-DIBENZONITRILE4,4'-BICYANODIPHENYL4,4'-BISBENZONITRILESALOR-INT L133787-1EA
KAXYYLCSSXFXKR-UHFFFAOYSA-N1591-30-6Biphenyl-4,4'-dicarbonitrile4-(4-cyanophenyl)benzonitrileMFCD000138054,4'-Dicyanodiphenyl1,1'-Biphenyl-4,4'-dicarbonitrile4,4 inverted exclamation mark -Biphenyldicarbonitrile
Database identifiers
- CAS
1591-30-6- PubChem CID
- 15321
- DTXSID
DTXSID2061806- UNII
- 39C3SL9TAG
- EC Number
- 216-468-6
- Nikkaji
- J79.020F
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 47.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 279
Experimental & physicochemical properties
SpringerMaterials PropertiesChemical structure
Physicochemical properties
- Melting point
- 236 · 236-240 °C(lit.)
- Boiling point
- 332.72 °C · 332.72°C (rough estimate)
- Density
- 1.1974 · 1.1974 (rough estimate)
- refractive index
- 1.6152 · 1.6152 (estimate)
- storage temp.
- Store at room temperature
- form
- Solid
- color
- White to Amber
- Water Solubility
- Insoluble in water.
- BRN
- 1869917 · 1869917
- InChI
- InChI=1S/C14H8N2/c15-9-11-1-5-13(6-2-11)14-7-3-12(10-16)4-8-14/h1-8H
- InChIKey
- KAXYYLCSSXFXKR-UHFFFAOYSA-N
- SMILES
- C1(C2=CC=C(C#N)C=C2)=CC=C(C#N)C=C1
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]
P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 44 reports by companies from 4 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
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- DV2625000
- ridadr
- 3276
- hs_code
- 2926907090
- Toxicity
- LD50 ipr-mus: 75 mg/kg NTIS** AD691-490
- risk_code
- 20/21/22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 36/37
- hazard_class
- 6.1
- Storage Class
- 11 - Combustible Solids
- packing_group
- III
- Hazard statements
- H302+H312+H332
Chemistry & industry
Uses & manufacturing
General Manufacturing Information[1,1'-Biphenyl]-4,4'-dicarbonitrile: INACTIVE
Applications
UsesBiphenyl-4,4'-dicarbonitrile is used as a pharmaceutical intermediate.
General Description4,4′-Biphenyldicarbonitrile (BPCN), also known as 4,4′-dicyanobiphenyl, is a para-disubstituted biphenyl. It can be prepared from benzidine dihydrochloride.3 BPCN belongs to the monoclinic crystal system and P21 space group.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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