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CAS 1092461-36-3 3-Bromo-5-(trifluoromethoxy)benzoylchloride molecular structure lightbox
CAS RN: 1092461-36-3

3-Bromo-5-(trifluoromethoxy)benzoylchloride

  • Product code: SSC-010456
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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 1092461-36-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Shenzhen Inquiry

1092461-36-3 / 3-bromo-5-(trifluoromethoxy)benzoyl chloride

3-BROMO-5-(TRIFLUOROMETHOXY)BENZOYL CHLORIDE | MFCD11519379 | 3-BROMO-5-(TRIFLUOROMETHOXY)BENZOYLCHLORIDE

Standard CAS: 1092461-36-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1092461-36-3
Multi CAS
No
Molecular Formula
C8H3BrClF3O2
Molecular Weight
303.460000
Exact Mass
301.895700
SMILES
C1=C(C=C(C=C1OC(F)(F)F)Br)C(=O)Cl
InChI
InChI=1S/C8H3BrClF3O2/c9-5-1-4(7(10)14)2-6(3-5)15-8(11,12)13/h1-3H
InChIKey
PRRWHYQCMQADHB-UHFFFAOYSA-N
Synonyms
3-BROMO-5-(TRIFLUOROMETHOXY)BENZOYL CHLORIDE MFCD11519379 3-BROMO-5-(TRIFLUOROMETHOXY)BENZOYLCHLORIDE 3-bromo-5-trifluoromethoxybenzoyl chloride SCHEMBL2565422

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
51.01
TPSA
26.3

LogP / Solubility

WLOGP
3.73
MLOGP
3.29
XLogP3
4.3
Consensus LogP
3.77
Log S (ESOL)
-4.23
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.74
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.97
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.93

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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