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CAS 1349715-55-4 4-BroMo-5-fluoro-2-Methylbenzoic acid molecular structure lightbox
CAS RN: 1349715-55-4

4-BroMo-5-fluoro-2-Methylbenzoic acid

  • Product code: SSC-042789
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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: 1g, 0.1g, 0.25g, 5g, 10g, 25g, 100g
  • Available purity: >97%
  • Inventory rows with stock: 3
  • 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 1349715-55-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >97% 3 In Stock Shenzhen Inquiry
0.1g >97% 2 In Stock Shanghai Inquiry
0.25g >97% 2 In Stock Shanghai Inquiry
5g >97% 0 Out of Stock Shanghai Inquiry
10g >97% 0 Out of Stock Beijing Inquiry
25g >97% 0 Out of Stock Shenzhen Inquiry
100g >97% 0 Out of Stock Shenzhen Inquiry

1349715-55-4 / 4-bromo-5-fluoro-2-methylbenzoic acid

Standard CAS: 1349715-55-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1349715-55-4
Multi CAS
No
Molecular Formula
C8H6BrFO2
Molecular Weight
233.030000
Exact Mass
231.953520
SMILES
CC1=CC(=C(C=C1C(=O)O)F)Br
InChI
InChI=1S/C8H6BrFO2/c1-4-2-6(9)7(10)3-5(4)8(11)12/h2-3H,1H3,(H,11,12)
InChIKey
ZIXRUMIXLQUGGN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
45.8
TPSA
37.3

LogP / Solubility

WLOGP
2.59
MLOGP
2.29
XLogP3
2.6
Consensus LogP
2.49
Log S (ESOL)
-3.22
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.34
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.45
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)
-2.3

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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