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CAS 112822-78-3 1-BROMO-2,4-DIFLUORO-3-METHYL-5-NITROBENZENE molecular structure lightbox
CAS RN: 112822-78-3

1-BROMO-2,4-DIFLUORO-3-METHYL-5-NITROBENZENE

  • Product code: SSC-013128
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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 112822-78-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

112822-78-3 / 1-bromo-2,4-difluoro-3-methyl-5-nitrobenzene

1-Bromo-2,4-difluoro-3-methyl-5-nitrobenzene | MFCD16620249 | Benzene, 1-bromo-2,4-difluoro-3-methyl-5-nitro-

Standard CAS: 112822-78-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
112822-78-3
Multi CAS
No
Molecular Formula
C7H4BrF2NO2
Molecular Weight
252.010000
Exact Mass
250.939350
SMILES
CC1=C(C(=CC(=C1F)Br)[N+](=O)[O-])F
InChI
InChI=1S/C7H4BrF2NO2/c1-3-6(9)4(8)2-5(7(3)10)11(12)13/h2H,1H3
InChIKey
XYHQHSNBEJANMZ-UHFFFAOYSA-N
Synonyms
1-Bromo-2,4-difluoro-3-methyl-5-nitrobenzene MFCD16620249 Benzene, 1-bromo-2,4-difluoro-3-methyl-5-nitro- SCHEMBL9677433 XYHQHSNBEJANMZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
45.45
TPSA
43.14

LogP / Solubility

WLOGP
2.94
MLOGP
2.6
XLogP3
3
Consensus LogP
2.85
Log S (ESOL)
-3.53
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.75
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.86
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)
-2.17

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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