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CAS 91105-99-6 1-Chloro-3-(methoxymethoxy)benzene molecular structure lightbox
CAS RN: 91105-99-6

1-Chloro-3-(methoxymethoxy)benzene

  • Product code: SSC-203936
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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: ≥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 91105-99-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

91105-99-6 / 1-chloro-3-(methoxymethoxy)benzene

Standard CAS: 91105-99-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
91105-99-6
Multi CAS
No
Molecular Formula
C8H9CLO2
Molecular Weight
172.610000
Exact Mass
172.029107
InChI
InChI=1S/C8H9ClO2/c1-10-6-11-8-4-2-3-7(9)5-8/h2-5H,6H2,1H3
InChIKey
RPSIAWQCBCDJJK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
43.96
TPSA
18.46

LogP / Solubility

WLOGP
2.32
MLOGP
2.04
XLogP3
2.9
Consensus LogP
2.42
Log S (ESOL)
-2.58
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.65
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.07
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)
-2.12

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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