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CAS 252004-32-3 Benzenemethanol, 2,6-difluoro-4-methyl- (9CI) molecular structure lightbox
CAS RN: 252004-32-3

Benzenemethanol, 2,6-difluoro-4-methyl- (9CI)

  • Product code: SSC-120924
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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 252004-32-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

252004-32-3 / (2,6-difluoro-4-methylphenyl)methanol

Standard CAS: 252004-32-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
252004-32-3
Multi CAS
No
Molecular Formula
C8H8F2O
Molecular Weight
158.140000
Exact Mass
158.054321
SMILES
CC1=CC(=C(C(=C1)F)CO)F
InChI
InChI=1S/C8H8F2O/c1-5-2-7(9)6(4-11)8(10)3-5/h2-3,11H,4H2,1H3
InChIKey
ZBGPVZIUOBZFOK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
37.02
TPSA
20.23

LogP / Solubility

WLOGP
1.77
MLOGP
1.55
XLogP3
1.6
Consensus LogP
1.64
Log S (ESOL)
-2.27
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.13
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.27
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)
-2.43

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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