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CAS 1117-71-1 Methyl 4-Bromocrotonate molecular structure lightbox
CAS RN: 1117-71-1

Methyl 4-Bromocrotonate

Product Availability

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2 package records1 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250419 5g / 25g / 100g Out of stock 8-10 business days Inquiry
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260701 1g / 5g / 25g / 100g / 500g Confirm by inquiry Shanghai, Shandong Inquiry
  • Product code: SSC-012282
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 100g
  • Available purity: ≥80%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1117-71-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
100g ≥80% 0 Out of Stock Shanghai Inquiry

1117-71-1 / methyl (E)-4-bromobut-2-enoate

methyl 4-bromobut-2-enoate | SCHEMBL25769 | SCHEMBL11456693

Standard CAS: 1117-71-1 Multi CAS: Yes
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
1117-71-1
Multi CAS
Yes
Molecular Formula
C5H7BrO2
Molecular Weight
179.010000
Exact Mass
177.962940
SMILES
COC(=O)/C=C/CBr
InChI
InChI=1S/C5H7BrO2/c1-8-5(7)3-2-4-6/h2-3H,4H2,1H3/b3-2+
InChIKey
RWIKCBHOVNDESJ-NSCUHMNNSA-N
Synonyms
methyl 4-bromobut-2-enoate SCHEMBL25769 SCHEMBL11456693 SCHEMBL11456694 STR01036

Physical Properties

Physical Description
Colorless liquid
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
8
Fraction Csp3
0.4
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
34.95
TPSA
26.3

LogP / Solubility

WLOGP
1.11
MLOGP
0.97
XLogP3
1.1
Consensus LogP
1.06
Log S (ESOL)
-1.52
Class (ESOL)
Soluble
Log S (Ali)
-1.83
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.99
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)
-3.02

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)
Corrosive Irritant
Signal
Danger Warning
GHS Hazard Statements
H314 (14.9%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation] H315 (85.1%): Causes skin irritation [Warning Skin corrosion/irritation] H318 (89.4%): Causes serious eye damage [Danger Serious eye damage/eye irritation] H335 (85.1%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] H315 (97.6%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement Codes
P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P319, P321, P332+P317, P362+P364, P363, P403+P233, P405, and P501 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

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