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CAS 1537457-36-5 Benzenemethanol, 4-chloro-2-fluoro-α,α-dimethyl- molecular structure lightbox
CAS RN: 1537457-36-5

Benzenemethanol, 4-chloro-2-fluoro-α,α-dimethyl-

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250819 250mg / 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1537457-36-5
  • Purity/Analytical Methods: >99.0%
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1537457-36-5 / 2-(4-chloro-2-fluorophenyl)propan-2-ol

Standard CAS: 1537457-36-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1537457-36-5
Multi CAS
No
Molecular Formula
C9H10ClFO
Molecular Weight
188.620000
Exact Mass
188.040421
SMILES
CC(C)(C1=C(C=C(C=C1)Cl)F)O
InChI
InChI=1S/C9H10ClFO/c1-9(2,12)7-4-3-6(10)5-8(7)11/h3-5,12H,1-2H3
InChIKey
BYZYXGDBWWBHMF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
46.65
TPSA
20.23

LogP / Solubility

WLOGP
2.71
MLOGP
2.38
XLogP3
2.4
Consensus LogP
2.5
Log S (ESOL)
-3.02
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.06
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.25
Class (SILICOS-IT)
Poorly 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)
-1.95

Drug-likeness / Medicinal Chemistry

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

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