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CAS 56961-33-2 3-CHLORO-5-METHYL-BENZOIC ACID molecular structure lightbox
CAS RN: 56961-33-2

3-CHLORO-5-METHYL-BENZOIC ACID

  • Product code: SSC-164996
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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, 1g, 10g
  • Available purity: ≥95%
  • Inventory rows with stock: 3
  • 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 56961-33-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 2 In Stock Hong Kong Inquiry
1g ≥95% 1 In Stock Shenzhen Inquiry
10g ≥95% 1 In Stock Shanghai Inquiry

56961-33-2 / 3-chloro-5-methylbenzoic acid

Standard CAS: 56961-33-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
56961-33-2
Multi CAS
Yes
Molecular Formula
C8H7CLO2
Molecular Weight
170.590000
Exact Mass
170.013457
InChI
InChI=1S/C8H7ClO2/c1-5-2-6(8(10)11)4-7(9)3-5/h2-4H,1H3,(H,10,11)
InChIKey
MZUIOLZHUUHESU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
43.15
TPSA
37.3

LogP / Solubility

WLOGP
2.35
MLOGP
2.06
XLogP3
2.4
Consensus LogP
2.27
Log S (ESOL)
-2.71
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.65
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.84
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)
-2.09

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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