Basic information
- Standard SMILES
CC(=O)c1ccc(-c2ccc(C(C)=O)cc2)cc1- InChIKey
YSTSBXDVNKYPTR-UHFFFAOYSA-N- Molecular formula
- C16H14O2
- Average molar mass
- 238.28 g/mol
- Monoisotopic mass
- 238.09937969
Names & identifiers
- Preferred name
- 4,4'-Diacetylbiphenyl
- IUPAC
- 1-[4-(4-acetylphenyl)phenyl]ethanone
- English name
- 4,4'-Diacetylbiphenyl
- Molecular formula
- C16H14O2
- Molecular weight
- 238.28
Names & synonyms
4,4'-DiacetylbiphenylDTXSID80306719RefChem:506597DTXCID10257846625-368-5787-69-94,4-Diacetylbiphenyl1-[4-(4-acetylphenyl)phenyl]ethanone4',4''-BiacetophenoneMFCD000172484,4'-Diacetyl biphenyldiacetyl biphenyl
Show more names
BIS-ACETOPHENONE-Diacetylbiphenyl4'-Diacetylbiphenylp,p'-DiacetyldiphenylDaclatasvir Impurity-R4,4'-Diacetylbiphenyl>
1,1'-([1,1'-Biphenyl]-4,4'-diyl)diethanoneMaybridge1_002089CBMicro_005093Cambridge id 5107565Ethanone, 1,1'-[1,1'-biphenyl]-4,4'-diylbis-1-(4'-Acetyl[1,1'-biphenyl]-4-yl)ethanone1-acetyl-4-(4-acetylphenyl)benzene4,4''-Diacetylbiphenyl
Database identifiers
- CAS
787-69-9- PubChem CID
- 301558
- DTXSID
DTXSID80306719- EC Number
- 625-368-5
- Nikkaji
- J79.953J
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 34.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 273
Experimental & physicochemical properties
SpringerMaterials PropertiesChemical structure
Physicochemical properties
- Melting point
- 193 · 193-195 °C(lit.)
- Boiling point
- 340.88 °C · 340.88°C (rough estimate)
- Density
- 1.0981 · 1.0981 (rough estimate)
- refractive index
- 1.629 · 1.6290 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- soluble in Chloroform
- form
- Crystalline Powder
- color
- Colorless to light tan
- InChI
- InChI=1S/C16H14O2/c1-11(17)13-3-7-15(8-4-13)16-9-5-14(6-10-16)12(2)18/h3-10H,1-2H3
- InChIKey
- YSTSBXDVNKYPTR-UHFFFAOYSA-N
- SMILES
- C1(C2=CC=C(C(=O)C)C=C2)=CC=C(C(=O)C)C=C1
- CAS DataBase Reference
- 787 · 787-69-9(CAS DataBase Reference)
- NIST Chemistry Reference
- 4 · 4,4'-Diacetyl biphenyl(787-69-9)
- UNSPSC Code
- 12352100 · 12352100
- Symbol(GHS)
- 9 · GHS09,GHS07
- Signal word
- Warning
- Hazard statements
- 410 · H410-H315-H319-H335-H400
- Precautionary statements
- 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a-P391-P501-P273
- PPE
- Eyeshields, Gloves
- Hazard Codes
- N,Xi,Xn
- Risk Statements
- 50 · 50/53-36/37/38-20/21/22
- Safety Statements
- 60 · 60-61-36/37/39-26-37/39-36
- RIDADR
- 3077 · UN 3077 9/PG 3
- WGK Germany
- 3 · 3
- Hazard Note
- Irritant
- HazardClass
- 9 · 9
- PackingGroup
- III
- HS Code
- 29173990 · 29173990
- Storage Class
- 13 · 13 - Non Combustible Solids
- Hazard Classifications
- 1 · Aquatic Acute 1
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (11.5%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 52 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (11.5%)
Safety data
- PPE
- Eyeshields, Gloves
- wgk
- 3
- ridadr
- UN 3077 9/PG 3
- hs_code
- 29173990
- risk_code
- 50/53-36/37/38-20/21/22
- Signal word
- Warning
- Symbol(GHS)
- GHS09,GHS07
- hazard_code
- N,Xi,Xn
- hazard_note
- Irritant
- safety_code
- 60-61-36/37/39-26-37/39-36
- hazard_class
- 9
- Storage Class
- 13 - Non Combustible Solids
- packing_group
- III
- Hazard statements
- H410-H315-H319-H335-H400
- Hazard Classifications
- Aquatic Acute 1
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a-P391-P501-P273
Chemistry & industry
Applications
UsesIntermediates of Liquid Crystals
General DescriptionThe keto oxime and glyoxime derivatives of 4,4′-diacetylbiphenyl were synthesized and characterized by NMR and Fourier transform infrared spectroscopy techniques.
Upstream & downstream products
Upstream raw materials
Downstream products
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