[email protected]
CAS 129488-75-1 Benzoyl chloride, 4-(1-cyano-1-methylethyl)- (9CI) molecular structure lightbox
CAS RN: 129488-75-1

Benzoyl chloride, 4-(1-cyano-1-methylethyl)- (9CI)

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250728 250mg Out of stock 5-7 business days Inquiry
  • Product code: SSC-036485
GET A QUOTE
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: 0.1g, 0.25g, 1g, 5g
  • Available purity: ≥95%
  • Inventory rows with stock: 4
  • Bulk packaging: confirmed by inquiry
Request Bulk Quote

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 129488-75-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 5 In Stock Hong Kong Inquiry
0.25g ≥95% 5 In Stock Shenzhen Inquiry
1g ≥95% 5 In Stock Beijing Inquiry
5g ≥95% 5 In Stock Shanghai Inquiry

129488-75-1 / 4-(2-cyanopropan-2-yl)benzoyl chloride

Standard CAS: 129488-75-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
129488-75-1
Multi CAS
No
Molecular Formula
C11H10ClNO
Molecular Weight
207.650000
Exact Mass
207.045092
SMILES
CC(C)(C#N)C1=CC=C(C=C1)C(=O)Cl
InChI
InChI=1S/C11H10ClNO/c1-11(2,7-13)9-5-3-8(4-6-9)10(12)14/h3-6H,1-2H3
InChIKey
PSOGCRTXEAQODD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
55.26
TPSA
40.86

LogP / Solubility

WLOGP
2.87
MLOGP
2.52
XLogP3
3
Consensus LogP
2.8
Log S (ESOL)
-3.12
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.33
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.63
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)
-1.95

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Customers Also Viewed

Get In Touch

Contact Us