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CAS 88986-45-2 3-BUTENYL CHLOROFORMATE molecular structure lightbox
CAS RN: 88986-45-2

3-BUTENYL CHLOROFORMATE

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260504 100mg / 250mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS88986-45-2
  • Purity/Analytical Methods: >99.0%
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88986-45-2 / but-3-enyl carbonochloridate

Standard CAS: 88986-45-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
88986-45-2
Multi CAS
No
Molecular Formula
C5H7ClO2
Molecular Weight
134.560000
Exact Mass
134.013457
SMILES
C=CCCOC(=O)Cl
InChI
InChI=1S/C5H7ClO2/c1-2-3-4-8-5(6)7/h2H,1,3-4H2
InChIKey
KLDLHTWQLPMOGM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
8
Fraction Csp3
0.4
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
32.01
TPSA
26.3

LogP / Solubility

WLOGP
1.94
MLOGP
1.7
XLogP3
2.3
Consensus LogP
1.98
Log S (ESOL)
-1.7
Class (ESOL)
Soluble
Log S (Ali)
-2.06
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.5
Class (SILICOS-IT)
Moderately 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)
-2.16

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 Acute Toxic
Signal
Danger
GHS Hazard Statements
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids] H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral] H311 (100%): Toxic in contact with skin [Danger Acute toxicity, dermal] H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation] H331 (100%): Toxic if inhaled [Danger Acute toxicity, inhalation]
Precautionary Statement Codes
P210, P233, P240, P241, P242, P243, P260, P261, P262, P264, P270, P271, P280, P301+P316, P301+P330+P331, P302+P352, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P321, P330, P361+P364, P363, P370+P378, P403+P233, P403+P235, P405, and P501

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