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CAS 117738-81-5 4-Bromo-3,5-dichloro-benzoic acid methyl ester molecular structure lightbox
CAS RN: 117738-81-5

4-Bromo-3,5-dichloro-benzoic acid methyl ester

  • Product code: SSC-017597
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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: ＞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 117738-81-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

117738-81-5 / methyl 4-bromo-3,5-dichlorobenzoate

4-Bromo-3,5-dichloro-benzoic acid methyl ester | RefChem:519816 | 898-698-2

Standard CAS: 117738-81-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
117738-81-5
Multi CAS
No
Molecular Formula
C8H5BrCl2O2
Molecular Weight
283.930000
Exact Mass
281.885000
SMILES
COC(=O)C1=CC(=C(C(=C1)Cl)Br)Cl
InChI
InChI=1S/C8H5BrCl2O2/c1-13-8(12)4-2-5(10)7(9)6(11)3-4/h2-3H,1H3
InChIKey
OLCZJLAQCXIXNW-UHFFFAOYSA-N
Synonyms
4-Bromo-3,5-dichloro-benzoic acid methyl ester RefChem:519816 898-698-2 methyl 4-bromo-3,5-dichlorobenzoate MFCD14704248

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
55.5
TPSA
26.3

LogP / Solubility

WLOGP
3.54
MLOGP
3.13
XLogP3
3.7
Consensus LogP
3.46
Log S (ESOL)
-4.11
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.45
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.57
Class (SILICOS-IT)
Slightly 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)
-1.94

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): 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 (100%): 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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