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CAS 1537-70-8 5-CHLORO-1,1,1-TRIFLUORO-3-OXAPENTANE 97 molecular structure lightbox
CAS RN: 1537-70-8

5-CHLORO-1,1,1-TRIFLUORO-3-OXAPENTANE 97

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260212 250mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1537-70-8
  • Purity/Analytical Methods: >99.0%
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1537-70-8 / 2-(2-chloroethoxy)-1,1,1-trifluoroethane

Standard CAS: 1537-70-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1537-70-8
Multi CAS
No
Molecular Formula
C4H6ClF3O
Molecular Weight
162.540000
Exact Mass
162.005927
SMILES
C(CCl)OCC(F)(F)F
InChI
InChI=1S/C4H6ClF3O/c5-1-2-9-3-4(6,7)8/h1-3H2
InChIKey
PSPSSKGNQJKXHK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
1
Rotatable bonds
3
H-bond acceptors
1
Molar refractivity
27.59
TPSA
9.23

LogP / Solubility

WLOGP
1.8
MLOGP
1.58
XLogP3
1.8
Consensus LogP
1.73
Log S (ESOL)
-1.79
Class (ESOL)
Soluble
Log S (Ali)
-2.2
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.57
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)
-2.43

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)
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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