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CAS 1414870-75-9 1-Bromo-4-chloro-3-fluoro-2-methoxybenzene molecular structure lightbox
CAS RN: 1414870-75-9

1-Bromo-4-chloro-3-fluoro-2-methoxybenzene

  • Product code: SSC-051772
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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: ＞97%
  • 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 1414870-75-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shenzhen Inquiry

1414870-75-9 / 1-bromo-4-chloro-3-fluoro-2-methoxybenzene

Standard CAS: 1414870-75-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1414870-75-9
Multi CAS
No
Molecular Formula
C7H5BrClFO
Molecular Weight
239.470000
Exact Mass
237.919630
SMILES
COC1=C(C=CC(=C1F)Cl)Br
InChI
InChI=1S/C7H5BrClFO/c1-11-7-4(8)2-3-5(9)6(7)10/h2-3H,1H3
InChIKey
LHRJGHLWXZWCAY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
45.66
TPSA
9.23

LogP / Solubility

WLOGP
3.25
MLOGP
2.86
XLogP3
3.3
Consensus LogP
3.14
Log S (ESOL)
-3.71
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.87
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.03
Class (SILICOS-IT)
Slightly 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)
-1.87

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
1.5

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