trans-Crotonyl chloride
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Basic information
- CAS
10487-71-5- Standard SMILES
C/C=C/C(=O)Cl- InChIKey
RJUIDDKTATZJFE-NSCUHMNNSA-N- Molecular formula
- C4H5ClO
- Average molar mass
- 104.53 g/mol
- Monoisotopic mass
- 104.0028925
Names & identifiers
- Preferred name
- trans-Crotonyl chloride
- IUPAC
- (E)-but-2-enoyl chloride
- English name
- (E)-2-Butenoyl chloride
- Molecular formula
- C4H5ClO
- Molecular weight
- 104.53
Names & synonyms
625-35-4trans-crotonyl chlorideDTXSID201314046RefChem:1100263DTXCID20211232Crotonoyl chlorideCrotonyl chloride(E)-2-Butenoyl chloride(E)-but-2-enoyl chloride(2E)-but-2-enoyl chlorideCrotonic acid chloride2-butenoyl chloride, (2E)-
Show more names
CrotonoyLEinecs 210-889-9(E)-CH3CH=CHCOClCROTONIC CHLORIDEE-CrotonoylchlorideE-CROTONYL CHLORIDE2-Crotonoyl chloride(E)-2-Butenoyl chlor
2-Butenoyl chloride, (E)-MFCD00000734(2E)-2-Butenoyl chloride #E-Crotonoyl chlorideCrotonoyl chloride (E)-rac-Crotonoyl Chloride(2E)-2-Butenoyl chloridebut-2-enoylchloride
Database identifiers
- CAS
10487-71-5、625-35-4- PubChem CID
- 643131
- DTXSID
DTXSID201314046- EC Number
- 210-889-9
- Nikkaji
- J26.701E、J4.367B
Properties
Computed structural propertiesFilling in
- XLogP
- 1.6
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 6
- Formal charge
- 0
- Complexity
- 75
Experimental & physicochemical properties
Physical DescriptionPale yellow liquid with an acrid odor; [Alfa Aesar MSDS]
Kovats Retention Index796
Physicochemical properties
- Melting point
- 72 · 72-74 °C
- Boiling point
- 120 · 120-123 °C(lit.)
- Density
- 1.091 g/mL · 1.091 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.459(lit.)
- Flash point
- 95 °F · 95 °F
- storage temp.
- 2 · 2-8°C
- form
- Liquid
- color
- Clear colorless to brown
- Water Solubility
- Reacts with water.
- Sensitive
- Moisture Sensitive
- BRN
- 506118 · 506118
- InChI
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
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]；H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H335 (87.2%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P210, P233, P240, P241, P242, P243, P260, P261, P264, P271, P280, P301+P330+P331, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P319, P321, P363, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 47 reports by companies from 7 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
Hazards SummaryReacts with water; Causes burns; Inhalation may cause corrosive injuries to upper respiratory tract and lungs; [Alfa Aesar MSDS]
Hazard Classes and CategoriesFlam. Liq. 3 (100%)；Skin Corr. 1B (100%)；STOT SE 3 (87.2%)
Toxicology
Adverse EffectsDermatotoxin - Skin burns.；Toxic Pneumonitis - Inflammation of the lungs induced by inhalation of metal fumes or toxic gases and vapors.
Safety data
Chemistry & industry
Applications
UsesCrotonyl chloride is used in agrochemical, pharmaceutical and dyestuff field. Crotonoyl chloride was used in the synthesis of α,β-unsaturated ester.
Upstream & downstream products
Upstream raw materials
Related reactions
94 records
Compound notes
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