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CAS 960304-99-8 (3-Bromo-4-chloro-phenyl)-acetic acid methyl ester molecular structure lightbox
CAS RN: 960304-99-8

(3-Bromo-4-chloro-phenyl)-acetic acid methyl ester

  • Product code: SSC-211850
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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: ≥95%
  • 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 960304-99-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

960304-99-8 / methyl 2-(3-bromo-4-chlorophenyl)acetate

Standard CAS: 960304-99-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
960304-99-8
Multi CAS
No
Molecular Formula
C9H8BRCLO2
Molecular Weight
263.510000
Exact Mass
261.939620
InChI
InChI=1S/C9H8BrClO2/c1-13-9(12)5-6-2-3-8(11)7(10)4-6/h2-4H,5H2,1H3
InChIKey
VUQKIPGKQVTGEV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
54.87
TPSA
26.3

LogP / Solubility

WLOGP
2.82
MLOGP
2.49
XLogP3
3
Consensus LogP
2.77
Log S (ESOL)
-3.46
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.76
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.95
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)
-2.33

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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