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CAS 1135253-08-5 (3-ethyl-4-fluorophenyl)Methanol molecular structure lightbox
CAS RN: 1135253-08-5

(3-ethyl-4-fluorophenyl)Methanol

  • Product code: SSC-013638
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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: 0.25g
  • 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 1135253-08-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shanghai Inquiry

1135253-08-5 / (3-ethyl-4-fluorophenyl)methanol

(3-ethyl-4-fluorophenyl)methanol | Benzenemethanol, 3-ethyl-4-fluoro- | MFCD17676554

Standard CAS: 1135253-08-5 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1135253-08-5
Multi CAS
Yes
Molecular Formula
C9H11FO
Molecular Weight
154.180000
Exact Mass
154.079393
SMILES
CCC1=C(C=CC(=C1)CO)F
InChI
InChI=1S/C9H11FO/c1-2-8-5-7(6-11)3-4-9(8)10/h3-5,11H,2,6H2,1H3
InChIKey
KEBNGPVWQXDDAZ-UHFFFAOYSA-N
Synonyms
(3-ethyl-4-fluorophenyl)methanol Benzenemethanol, 3-ethyl-4-fluoro- MFCD17676554 3-Ethyl-4-fluorobenzyl Alcohol SCHEMBL13617385

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
41.7
TPSA
20.23

LogP / Solubility

WLOGP
1.88
MLOGP
1.65
XLogP3
1.9
Consensus LogP
1.81
Log S (ESOL)
-2.25
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.18
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.46
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)
-2.33

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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