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CAS 54589-54-7 Ethyl 3-(Chloromethyl)benzoate molecular structure lightbox
CAS RN: 54589-54-7

Ethyl 3-(Chloromethyl)benzoate

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251030 5g / 25g Confirm by inquiry Shanghai Inquiry
  • Product code: SSC-162310
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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, 5g, 10g, 25g, 100g
  • Available purity: ≥95%
  • 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 54589-54-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 4 In Stock Shanghai Inquiry
5g ≥95% 1 In Stock Beijing Inquiry
10g ≥95% 1 In Stock Hong Kong Inquiry
25g ≥95% 0 Out of Stock Hong Kong Inquiry
100g ≥95% 0 Out of Stock Shanghai Inquiry

54589-54-7 / ethyl 3-(chloromethyl)benzoate

Standard CAS: 54589-54-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
54589-54-7
Multi CAS
No
Molecular Formula
C10H11CLO2
Molecular Weight
198.640000
Exact Mass
198.044757
InChI
InChI=1S/C10H11ClO2/c1-2-13-10(12)9-5-3-4-8(6-9)7-11/h3-6H,2,7H2,1H3
InChIKey
ZJNVMXXFCNKXLT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
51.96
TPSA
26.3

LogP / Solubility

WLOGP
2.6
MLOGP
2.29
XLogP3
2.5
Consensus LogP
2.46
Log S (ESOL)
-2.85
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.07
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.47
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)
-2.08

Drug-likeness / Medicinal Chemistry

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

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