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CAS 1000575-20-1 4-bromo-1-chloro-2-(difluoromethoxy)benzene molecular structure lightbox
CAS RN: 1000575-20-1

4-bromo-1-chloro-2-(difluoromethoxy)benzene

  • Product code: SSC-000282
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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 1000575-20-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1000575-20-1 / 4-bromo-1-chloro-2-(difluoromethoxy)benzene

4-bromo-1-chloro-2-(difluoromethoxy)benzene | 1000575-20-1 | 5-bromo-2-chloro-(difluoromethoxy)benzene

Standard CAS: 1000575-20-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1000575-20-1
Multi CAS
No
Molecular Formula
C7H4BrClF2O
Molecular Weight
257.460000
Exact Mass
255.910210
SMILES
C1=CC(=C(C=C1Br)OC(F)F)Cl
InChI
InChI=1S/C7H4BrClF2O/c8-4-1-2-5(9)6(3-4)12-7(10)11/h1-3,7H
InChIKey
NGPWNGKVKQXTBJ-UHFFFAOYSA-N
Synonyms
4-bromo-1-chloro-2-(difluoromethoxy)benzene 1000575-20-1 5-bromo-2-chloro-(difluoromethoxy)benzene MFCD09878214 4-Chloro-3-(difluoromethoxy)bromobenzene

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
45.78
TPSA
9.23

LogP / Solubility

WLOGP
3.7
MLOGP
3.27
XLogP3
4.2
Consensus LogP
3.72
Log S (ESOL)
-4.01
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.35
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.65
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)
-1.66

Drug-likeness / Medicinal Chemistry

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

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