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CAS 10487-71-5 Crotonoyl Chloride (cis- and trans- mixture) molecular structure lightbox
CAS RN: 10487-71-5

Crotonoyl Chloride (cis- and trans- mixture)

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6 package records5 with current stock2 grade groups
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Batchno.20250221 100g In stock Inquiry
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Batchno.20250714 500g In stock Shanghai Inquiry
  • Product code: ICTC0424
  • Purity/Analytical Methods: >95.0%(GC)
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10487-71-5 / but-2-enoyl chloride

2-Butenoyl chloride | DTXSID2065096 | RefChem:1062656

Standard CAS: 10487-71-5 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
10487-71-5
Multi CAS
Yes
Molecular Formula
C4H5ClO
Molecular Weight
104.530000
Exact Mass
104.002893
SMILES
CC=CC(=O)Cl
InChI
InChI=1S/C4H5ClO/c1-2-3-4(5)6/h2-3H,1H3
InChIKey
RJUIDDKTATZJFE-UHFFFAOYSA-N
Synonyms
2-Butenoyl chloride DTXSID2065096 RefChem:1062656 DTXCID4032904 234-010-3

Computed Properties

Structural Parameters

Heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
25.67
TPSA
17.07

LogP / Solubility

WLOGP
1.33
MLOGP
1.16
XLogP3
1.6
Consensus LogP
1.36
Log S (ESOL)
-1.26
Class (ESOL)
Soluble
Log S (Ali)
-1.38
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.56
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.41

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Flammable Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids] H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation] H318 (94.1%): Causes serious eye damage [Danger Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P210, P233, P240, P241, P242, P243, P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P317, P319, P321, P363, P370+P378, P403+P233, P403+P235, P405, and P501

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