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CAS 66481-74-1 Benzene, 1-(1-bromoethyl)-2-chloro- molecular structure lightbox
CAS RN: 66481-74-1

Benzene, 1-(1-bromoethyl)-2-chloro-

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Batchno.20250826 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS66481-74-1
  • Purity/Analytical Methods: >99.0%
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66481-74-1 / 1-(1-bromoethyl)-2-chlorobenzene

Standard CAS: 66481-74-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
66481-74-1
Multi CAS
No
Molecular Formula
C8H8BRCL
Molecular Weight
219.500000
Exact Mass
217.949790
InChI
InChI=1S/C8H8BrCl/c1-6(9)7-4-2-3-5-8(7)10/h2-6H,1H3
InChIKey
QYKKDCRHMDKWFK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
1
Molar refractivity
48.79
TPSA
0.0000

LogP / Solubility

WLOGP
3.8
MLOGP
3.34
XLogP3
3.5
Consensus LogP
3.55
Log S (ESOL)
-3.97
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.1
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.36
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.36

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2

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