Basic information
- Standard SMILES
C#Cc1ccc(CC)cc1- InChIKey
ZNTJVJSUNSUMPP-UHFFFAOYSA-N- Molecular formula
- C10H10
- Average molar mass
- 130.19 g/mol
- Monoisotopic mass
- 130.07825032
Names & identifiers
- Preferred name
- 1-Ethyl-4-ethynylbenzene
- IUPAC
- 1-ethyl-4-ethynylbenzene
- English name
- 4-Ethylphenylacetylene
- Molecular formula
- C10H10
- Molecular weight
- 130.19
Names & synonyms
1-ethyl-4-ethynylbenzene40307-11-7Benzene, 1-ethyl-4-ethynyl-DTXSID001933201-ETHYL,4-ETHYNYL-BENZENE4-ethylphenyl acetyleneRefChem:75753DTXCID10115811609-817-2InChI=1/C10H10/c1-3-9-5-7-10(4-2)8-6-9/h1,5-8H,4H2,2H4-Ethylphenylacetylene1-ETHYL-4-ETH-1-YNYLBENZENE
Show more names
CH3CH2C6H4C≡CH4-Ethylethynylbenzene4-Ethylpenylacetylenep-Ethylethynylbenzene4-Ethylphenylacetylene97%4-Ethylphenylacetylene 97%
MFCD00173887P-ETHYLPHENYLACETYLENE1-Ethyl-4-ethynyl-Benzene4-ethyl-1-ethynylbenzeneEthyl-4-ethynylbenzeneSCHEMBL455457SCHEMBL457760SCHEMBL935811
Database identifiers
- CAS
40307-11-7- PubChem CID
- 142425
- DTXSID
DTXSID00193320- EC Number
- 609-817-2
- Nikkaji
- J1.737.380C
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 2
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 129
Physicochemical properties
- Boiling point
- 30 °C/0.05 · 30 °C/0.05 mmHg (lit.)
- Density
- 0.93 g/mL · 0.930 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.5420(lit.)
- Flash point
- 160 °F · 160 °F
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- form
- clear liquid
- color
- Colorless to Light yellow
- InChI
- 1S/C10H10/c1-3-9-5-7-10(4-2)8-6-9/h1,5-8H,4H2,2H3
- InChIKey
- ZNTJVJSUNSUMPP-UHFFFAOYSA-N
- SMILES
- CCc1ccc(cc1)C#C
- CAS DataBase Reference
- 40307 · 40307-11-7(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
- target organs
- Respiratory system
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 16 · 16-26-36-37/39
- RIDADR
- 3334 · UN 3334
- WGK Germany
- 3 · 3
- Hazard Note
- Irritant
- HazardClass
- 9 · 9
- HS Code
- 29029090 · 29029090
- Storage Class
- 10 · 10 - Combustible liquids
- Hazard Classifications
- 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.6%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 42 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.6%)
Safety data
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- ridadr
- UN 3334
- hs_code
- 29029090
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 16-26-36-37/39
- hazard_class
- 9
- Storage Class
- 10 - Combustible liquids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Applications
Uses1-Ethyl-4-ethynylbenzene may be used to synthesize:2,4-bis[(4-ethylphenyl)ethynyl]-6-methoxy-1,3,5-triazine 2-[(4-ethylphenyl)ethynyl]-4-methoxy-6-(phenylethynyl)-1,3,5-triazine 2-chloro-4-[(4-ethylphenyl)ethynyl]-6-methoxy-1,3,5-triazine 4-chloro-6-[(4-ethylphenyl)ethynyl]-N,N-diphenyl-1,3,5-triazin-2-amine
UsesIntermediates of Liquid Crystals
General Description1-Ethyl-4-ethynylbenzene undergoes homocoupling reaction in the presence of copper(I) chloride (catalyst) and air (oxidant) to yield symmetrical 1,4-disubstituted 1,3-diyne.
Upstream & downstream products
Upstream raw materials
Suppliers50 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
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Related reactions
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