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CAS 1114809-22-1 6-BROMO-2-FLUORO-3-METHYLBENZALDEHYDE molecular structure lightbox
CAS RN: 1114809-22-1

6-BROMO-2-FLUORO-3-METHYLBENZALDEHYDE

  • Product code: SSC-012185
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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 1114809-22-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

1114809-22-1 / 6-bromo-2-fluoro-3-methylbenzaldehyde

6-Bromo-2-fluoro-3-methylbenzaldehyde | MFCD11520668 | SCHEMBL12353578

Standard CAS: 1114809-22-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1114809-22-1
Multi CAS
No
Molecular Formula
C8H6BrFO
Molecular Weight
217.030000
Exact Mass
215.958610
SMILES
CC1=C(C(=C(C=C1)Br)C=O)F
InChI
InChI=1S/C8H6BrFO/c1-5-2-3-7(9)6(4-11)8(5)10/h2-4H,1H3
InChIKey
BXZCMNVTXPJOIG-UHFFFAOYSA-N
Synonyms
6-Bromo-2-fluoro-3-methylbenzaldehyde MFCD11520668 SCHEMBL12353578 DTXSID10729154 BXZCMNVTXPJOIG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
44.22
TPSA
17.07

LogP / Solubility

WLOGP
2.71
MLOGP
2.39
XLogP3
2.5
Consensus LogP
2.53
Log S (ESOL)
-3.23
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.3
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.44
Class (SILICOS-IT)
Poorly 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)
-2.12

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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