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CAS 200190-87-0 1-BROMO-4-CHLORO-2-FLUORO-5-METHYLBENZENE molecular structure lightbox
CAS RN: 200190-87-0

1-BROMO-4-CHLORO-2-FLUORO-5-METHYLBENZENE

  • Product code: SSC-094222
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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: 25g
  • 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 200190-87-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ≥95% 0 Out of Stock Beijing Inquiry

200190-87-0 / 1-bromo-4-chloro-2-fluoro-5-methylbenzene

Standard CAS: 200190-87-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
200190-87-0
Multi CAS
No
Molecular Formula
C7H5BrClF
Molecular Weight
223.470000
Exact Mass
221.924720
SMILES
CC1=CC(=C(C=C1Cl)F)Br
InChI
InChI=1S/C7H5BrClF/c1-4-2-5(8)7(10)3-6(4)9/h2-3H,1H3
InChIKey
FHMGARFZRFRQNI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.14
H-bond acceptors
1
Molar refractivity
43.85
TPSA
0.0000

LogP / Solubility

WLOGP
3.55
MLOGP
3.13
XLogP3
3.7
Consensus LogP
3.46
Log S (ESOL)
-3.91
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.96
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.06
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)
-1.56

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501

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