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CAS 1111096-04-8 5-Bromo-2-fluoro-4-methylphenol molecular structure lightbox
CAS RN: 1111096-04-8

5-Bromo-2-fluoro-4-methylphenol

  • Product code: SSC-011983
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 2
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1111096-04-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 1 In Stock Beijing Inquiry
0.25g ≥95% 1 In Stock Shanghai Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1111096-04-8 / 5-bromo-2-fluoro-4-methylphenol

5-BROMO-2-FLUORO-4-METHYLPHENOL | MFCD12405415 | SCHEMBL19691580

Standard CAS: 1111096-04-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1111096-04-8
Multi CAS
No
Molecular Formula
C7H6BrFO
Molecular Weight
205.020000
Exact Mass
203.958610
SMILES
CC1=CC(=C(C=C1Br)O)F
InChI
InChI=1S/C7H6BrFO/c1-4-2-6(9)7(10)3-5(4)8/h2-3,10H,1H3
InChIKey
REASDODZSVTATN-UHFFFAOYSA-N
Synonyms
5-BROMO-2-FLUORO-4-METHYLPHENOL MFCD12405415 SCHEMBL19691580 5-bromo-2-fluoro-4-methyl-phenol BBL102577

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.14
H-bond acceptors
1
H-bond donors
1
Molar refractivity
40.5
TPSA
20.23

LogP / Solubility

WLOGP
2.6
MLOGP
2.29
XLogP3
2.7
Consensus LogP
2.53
Log S (ESOL)
-3.19
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.12
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.15
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
Leadlikeness
No
Synthetic Accessibility
1.5

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