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CAS 118276-15-6 Benzoic acid, 3-bromo-5-chloro-4-hydroxy- molecular structure lightbox
CAS RN: 118276-15-6

Benzoic acid, 3-bromo-5-chloro-4-hydroxy-

  • Product code: SSC-018065
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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, 5g
  • Available purity: ≥95%
  • Inventory rows with stock: 4
  • 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 118276-15-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 4 In Stock Shenzhen Inquiry
0.25g ≥95% 4 In Stock Shenzhen Inquiry
1g ≥95% 4 In Stock Shanghai Inquiry
5g ≥95% 4 In Stock Beijing Inquiry

118276-15-6 / 3-bromo-5-chloro-4-hydroxybenzoic acid

3-bromo-5-chloro-4-hydroxybenzoic acid | DTXSID001023291 | RefChem:1067426

Standard CAS: 118276-15-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
118276-15-6
Multi CAS
No
Molecular Formula
C7H4BrClO3
Molecular Weight
251.460000
Exact Mass
249.903230
SMILES
C1=C(C=C(C(=C1Cl)O)Br)C(=O)O
InChI
InChI=1S/C7H4BrClO3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10H,(H,11,12)
InChIKey
GZPRKIIWTPCKMQ-UHFFFAOYSA-N
Synonyms
3-bromo-5-chloro-4-hydroxybenzoic acid DTXSID001023291 RefChem:1067426 DTXCID601507637 MFCD21640585

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
47.78
TPSA
57.53

LogP / Solubility

WLOGP
2.51
MLOGP
2.21
XLogP3
2.4
Consensus LogP
2.37
Log S (ESOL)
-3.28
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.43
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.49
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)
-2.47

Drug-likeness / Medicinal Chemistry

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

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