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CAS 110706-49-5 (4-Chloro-1,2-phenylene)dimethanol molecular structure lightbox
CAS RN: 110706-49-5

(4-Chloro-1,2-phenylene)dimethanol

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260505 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: SSC-011678
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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 110706-49-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

110706-49-5 / [4-chloro-2-(hydroxymethyl)phenyl]methanol

(4-CHLORO-1,2-PHENYLENE)DIMETHANOL | [4-CHLORO-2-(HYDROXYMETHYL)PHENYL]METHANOL | 1,2-Benzenedimethanol, 4-chloro-

Standard CAS: 110706-49-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
110706-49-5
Multi CAS
No
Molecular Formula
C8H9ClO2
Molecular Weight
172.610000
Exact Mass
172.029107
SMILES
C1=CC(=C(C=C1Cl)CO)CO
InChI
InChI=1S/C8H9ClO2/c9-8-2-1-6(4-10)7(3-8)5-11/h1-3,10-11H,4-5H2
InChIKey
ARSFSTVKMONOTE-UHFFFAOYSA-N
Synonyms
(4-CHLORO-1,2-PHENYLENE)DIMETHANOL [4-CHLORO-2-(HYDROXYMETHYL)PHENYL]METHANOL 1,2-Benzenedimethanol, 4-chloro- MFCD15147234 (4-Chloro-2-hydroxymethyl-phenyl)-methanol

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
43.3
TPSA
40.46

LogP / Solubility

WLOGP
1.32
MLOGP
1.16
XLogP3
0.8
Consensus LogP
1.09
Log S (ESOL)
-2.02
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.93
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.12
Class (SILICOS-IT)
Moderately 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)
-2.83

Drug-likeness / Medicinal Chemistry

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

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