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CAS 13856-85-4 4-chloro-alpha-ethylbenzyl alcohol molecular structure lightbox
CAS RN: 13856-85-4

4-chloro-alpha-ethylbenzyl alcohol

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250821 100mg / 250mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS13856-85-4
  • Purity/Analytical Methods: >99.0%
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13856-85-4 / 1-(4-chlorophenyl)propan-1-ol

Standard CAS: 13856-85-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
13856-85-4
Multi CAS
No
Molecular Formula
C9H11ClO
Molecular Weight
170.630000
Exact Mass
170.049843
SMILES
CCC(C1=CC=C(C=C1)Cl)O
InChI
InChI=1S/C9H11ClO/c1-2-9(11)7-3-5-8(10)6-4-7/h3-6,9,11H,2H2,1H3
InChIKey
TXAWBKBMGZKBNN-UHFFFAOYSA-N

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
46.7
TPSA
20.23

LogP / Solubility

WLOGP
2.78
MLOGP
2.45
XLogP3
2.6
Consensus LogP
2.61
Log S (ESOL)
-2.92
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.97
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.32
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)
-1.78

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (97.5%): Harmful if swallowed [Warning Acute toxicity, oral] 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, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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