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CAS 1145-58-0 4-(3-chlorophenoxy)benzoic acid molecular structure lightbox
CAS RN: 1145-58-0

4-(3-chlorophenoxy)benzoic acid

  • Product code: SSC-014263
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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: 10g
  • 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 1145-58-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
10g ≥95% 0 Out of Stock Beijing Inquiry

1145-58-0 / 4-(3-chlorophenoxy)benzoic acid

4-(3-chlorophenoxy)benzoic acid | 4-(3-Chlorophenoxy)-benzoic acid | MFCD11122181

Standard CAS: 1145-58-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1145-58-0
Multi CAS
No
Molecular Formula
C13H9ClO3
Molecular Weight
248.660000
Exact Mass
248.024022
SMILES
C1=CC(=CC(=C1)Cl)OC2=CC=C(C=C2)C(=O)O
InChI
InChI=1S/C13H9ClO3/c14-10-2-1-3-12(8-10)17-11-6-4-9(5-7-11)13(15)16/h1-8H,(H,15,16)
InChIKey
KFOAXWSLHHLZQB-UHFFFAOYSA-N
Synonyms
4-(3-chlorophenoxy)benzoic acid 4-(3-Chlorophenoxy)-benzoic acid MFCD11122181 4-(3-chlorophenoxy)benzoicacid SCHEMBL10996319

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
12
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
64.93
TPSA
46.53

LogP / Solubility

WLOGP
3.83
MLOGP
3.38
XLogP3
4.5
Consensus LogP
3.9
Log S (ESOL)
-4.12
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.36
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.82
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.52

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): 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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