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CAS 1211505-19-9 Methyl 4-chloro-3-(chloroMethyl)benzoate molecular structure lightbox
CAS RN: 1211505-19-9

Methyl 4-chloro-3-(chloroMethyl)benzoate

  • Product code: SSC-022523
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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
  • 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 1211505-19-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Shenzhen Inquiry

1211505-19-9 / methyl 4-chloro-3-(chloromethyl)benzoate

methyl 4-chloro-3-(chloromethyl)benzoate | MFCD18459120 | AKOS005264941

Standard CAS: 1211505-19-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1211505-19-9
Multi CAS
No
Molecular Formula
C9H8Cl2O2
Molecular Weight
219.060000
Exact Mass
217.990135
SMILES
COC(=O)C1=CC(=C(C=C1)Cl)CCl
InChI
InChI=1S/C9H8Cl2O2/c1-13-9(12)6-2-3-8(11)7(4-6)5-10/h2-4H,5H2,1H3
InChIKey
BTRQEROYWWKDKN-UHFFFAOYSA-N
Synonyms
methyl 4-chloro-3-(chloromethyl)benzoate MFCD18459120 AKOS005264941 methyl4-chloro-3-(chloromethyl)benzoate SY278720

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
52.35
TPSA
26.3

LogP / Solubility

WLOGP
2.87
MLOGP
2.52
XLogP3
2.8
Consensus LogP
2.73
Log S (ESOL)
-3.21
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.43
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.7
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)
-2.02

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

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