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CAS 113816-36-7 METHYL 2-BROMO-3,3,3-TRIFLUOROPROPIONATE molecular structure lightbox
CAS RN: 113816-36-7

METHYL 2-BROMO-3,3,3-TRIFLUOROPROPIONATE

  • Product code: SSC-013806
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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: 1g
  • Available purity: ≥95%
  • 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 113816-36-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

113816-36-7 / methyl 2-bromo-3,3,3-trifluoropropanoate

methyl 2-bromo-3,3,3-trifluoropropanoate | DTXSID20382057 | RefChem:354112

Standard CAS: 113816-36-7 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
113816-36-7
Multi CAS
Yes
Molecular Formula
C4H4BrF3O2
Molecular Weight
220.970000
Exact Mass
219.934680
SMILES
COC(=O)C(C(F)(F)F)Br
InChI
InChI=1S/C4H4BrF3O2/c1-10-3(9)2(5)4(6,7)8/h2H,1H3
InChIKey
BFNLYVZMYOKODI-UHFFFAOYSA-N
Synonyms
methyl 2-bromo-3,3,3-trifluoropropanoate DTXSID20382057 RefChem:354112 DTXCID00333082 810-723-0

Computed Properties

Structural Parameters

Heavy atom count
10
Fraction Csp3
0.75
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
30.79
TPSA
26.3

LogP / Solubility

WLOGP
1.49
MLOGP
1.31
XLogP3
2.1
Consensus LogP
1.63
Log S (ESOL)
-2.08
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.44
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.45
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)
-3.01

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
2

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
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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