2,3-Dibenzyl-1,3-butadiene
Basic information
- CAS
62640-74-8- Standard SMILES
C=C(Cc1ccccc1)C(=C)Cc1ccccc1- InChIKey
FNCJMHZWHWRYEO-UHFFFAOYSA-N- Molecular formula
- C18H18
- Average molar mass
- 234.3 g/mol
- Monoisotopic mass
- 234.14085057
Names & identifiers
- Preferred name
- 2,3-Dibenzyl-1,3-butadiene
- IUPAC
- (3-benzyl-2-methylidenebut-3-enyl)benzene
- English name
- 2,3-Dibenzyl-1,3-butadiene
- Molecular formula
- C18H18
- Molecular weight
- 234.34
Names & synonyms
2,3-Dibenzyl-1,3-butadiene62640-74-8DTXSID50393398RefChem:244446DTXCID40344258622-944-8(3-benzyl-2-methylidenebut-3-enyl)benzene(2,3-Dimethylenebutane-1,4-diyl)dibenzene(3-benzyl-2-methylidenebut-3-en-1-yl)benzenedibenzylbutadieneSCHEMBL120955082,3-Dibenzyl-1,3-butadiene, 99%
Show more names
2,3-Dibenzyl-1,3-butadiene 99%Benzene, 1,1'-[2,3-bis(methylene)-1,4-butanediyl]bis-
AKOS015889004
Database identifiers
- CAS
62640-74-8- PubChem CID
- 3533591
- DTXSID
DTXSID50393398- EC Number
- 622-944-8
- Nikkaji
- J1.149.929E
Properties
Computed structural properties
- XLogP
- 6.2
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 5
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 244
Physicochemical properties
- Melting point
- 86 · 86-88 °C (dec.)(lit.)
- Boiling point
- 359.3 · 359.3±22.0 °C(Predicted)
- Density
- 0.981 · 0.981±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- InChI
- 1S/C18H18/c1-15(13-17-9-5-3-6-10-17)16(2)14-18-11-7-4-8-12-18/h3-12H,1-2,13-14H2
- InChIKey
- FNCJMHZWHWRYEO-UHFFFAOYSA-N
- SMILES
- C=C(Cc1ccccc1)C(=C)Cc2ccccc2
- UNSPSC Code
- 12352100 · 12352100
- Symbol(GHS)
- 7 · GHS07,GHS08
- Signal word
- Warning
- Hazard statements
- 302 · H302-H312-H315-H319-H332-H335-H351
- Precautionary statements
- 261 · P261-P280-P305+P351+P338
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xn
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]
P203, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 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. 4 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- risk_code
- 20/21/22-36/37/38-40
- Signal word
- Warning
- Symbol(GHS)
- GHS07,GHS08
- hazard_code
- Xn
- safety_code
- 22-26-36
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H302-H312-H315-H319-H332-H335-H351
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralCarc. 2Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P280-P305+P351+P338
Chemistry & industry
Applications
Uses2,3-Dibenzyl-1,3-butadiene may be used in the cycloaddition reaction with donor-stabilized silylene and 1,2-diketones to form the corresponding cycloaddition products. It may be used to form cyclopentenones by dienyl-Pauson-Khand reaction with suitable alkynes.
General Description2,3-Dibenzyl-1,3-butadiene is a disubstituted-1,3-butadiene. It participates in the synthesis of 2,3-dibenzyl-1,3-butadiene. It participates in the synthesis of η3:η1-allylalkoxynickel complex.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…