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CAS 117738-77-9 2-CHLORO-4-CYANOBENZOIC ACID molecular structure lightbox
CAS RN: 117738-77-9

2-CHLORO-4-CYANOBENZOIC ACID

  • Product code: SSC-017596
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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: 0.25g, 0.1g, 1g, 5g
  • Available purity: >95%
  • Inventory rows with stock: 4
  • 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 117738-77-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g -- 2 In Stock Hong Kong Inquiry
0.25g >95% 2 In Stock Hong Kong Inquiry
0.1g -- 1 In Stock Hong Kong Inquiry
0.1g >95% 1 In Stock Hong Kong Inquiry
1g -- 0 Out of Stock Shanghai Inquiry
1g >95% 0 Out of Stock Shenzhen Inquiry
5g -- 0 Out of Stock Shanghai Inquiry
5g >95% 0 Out of Stock Shanghai Inquiry

117738-77-9 / 2-chloro-4-cyanobenzoic acid

2-chloro-4-cyanobenzoic acid | MFCD11036377 | Benzoic acid, 2-chloro-4-cyano-

Standard CAS: 117738-77-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
117738-77-9
Multi CAS
Yes
Molecular Formula
C8H4ClNO2
Molecular Weight
181.570000
Exact Mass
180.993056
SMILES
C1=CC(=C(C=C1C#N)Cl)C(=O)O
InChI
InChI=1S/C8H4ClNO2/c9-7-3-5(4-10)1-2-6(7)8(11)12/h1-3H,(H,11,12)
InChIKey
VTROYYKGGOPEPS-UHFFFAOYSA-N
Synonyms
2-chloro-4-cyanobenzoic acid MFCD11036377 Benzoic acid, 2-chloro-4-cyano- NSC28694 2-chloro-4-cyanobenzoicacid

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
43.13
TPSA
61.09

LogP / Solubility

WLOGP
1.91
MLOGP
1.68
XLogP3
1.9
Consensus LogP
1.83
Log S (ESOL)
-2.47
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.43
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.55
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)
-2.47

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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