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CAS 117738-74-6 Methyl 4-Bromo-3-chlorobenzoate molecular structure lightbox
CAS RN: 117738-74-6

Methyl 4-Bromo-3-chlorobenzoate

  • Product code: SSC-017593
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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: 5g, 25g
  • 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 117738-74-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥97% 0 Out of Stock Shenzhen Inquiry
25g ≥97% 0 Out of Stock Shenzhen Inquiry

117738-74-6 / methyl 4-bromo-3-chlorobenzoate

methyl 4-bromo-3-chlorobenzoate | DTXSID70625229 | RefChem:355616

Standard CAS: 117738-74-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
117738-74-6
Multi CAS
No
Molecular Formula
C8H6BrClO2
Molecular Weight
249.490000
Exact Mass
247.923970
SMILES
COC(=O)C1=CC(=C(C=C1)Br)Cl
InChI
InChI=1S/C8H6BrClO2/c1-12-8(11)5-2-3-6(9)7(10)4-5/h2-4H,1H3
InChIKey
BPJMNAWSHVKGHE-UHFFFAOYSA-N
Synonyms
methyl 4-bromo-3-chlorobenzoate DTXSID70625229 RefChem:355616 DTXCID20575982 811-826-3

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
50.49
TPSA
26.3

LogP / Solubility

WLOGP
2.89
MLOGP
2.55
XLogP3
3.1
Consensus LogP
2.85
Log S (ESOL)
-3.51
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.69
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.8
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)
-2.19

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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