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CAS 1126-46-1 Methyl 4-Chlorobenzoate molecular structure lightbox
CAS RN: 1126-46-1

Methyl 4-Chlorobenzoate

  • Product code: SSC-012954
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 5g, 10g, 25g, 100g, 500g, 1000g
  • Available purity: ≥98%
  • Inventory rows with stock: 6
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1126-46-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥98% 5 In Stock Beijing Inquiry
10g ≥98% 5 In Stock Shanghai Inquiry
25g ≥98% 5 In Stock Shanghai Inquiry
100g ≥98% 5 In Stock Shenzhen Inquiry
500g ≥98% 1 In Stock Shanghai Inquiry
1000g ≥98% 1 In Stock Shenzhen Inquiry

1126-46-1 / methyl 4-chlorobenzoate

Methyl 4-chlorobenzoate | 4-Chlorobenzoic acid methyl ester | METHYL P-CHLOROBENZOATE

Standard CAS: 1126-46-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1126-46-1
Multi CAS
No
Molecular Formula
C8H7ClO2
Molecular Weight
170.590000
Exact Mass
170.013457
SMILES
COC(=O)C1=CC=C(C=C1)Cl
InChI
InChI=1S/C8H7ClO2/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5H,1H3
InChIKey
LXNFVVDCCWUUKC-UHFFFAOYSA-N
Synonyms
Methyl 4-chlorobenzoate 4-Chlorobenzoic acid methyl ester METHYL P-CHLOROBENZOATE Benzoic acid, 4-chloro-, methyl ester NSC 8366

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
42.79
TPSA
26.3

LogP / Solubility

WLOGP
2.13
MLOGP
1.87
XLogP3
2.8
Consensus LogP
2.27
Log S (ESOL)
-2.58
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.49
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.65
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)
-2.25

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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