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CAS 102361-94-4 Benzoyl chloride, 4-cyano-2-methoxy- (9CI) molecular structure lightbox
CAS RN: 102361-94-4

Benzoyl chloride, 4-cyano-2-methoxy- (9CI)

  • Product code: SSC-003638
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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: 1g
  • 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 102361-94-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

102361-94-4 / 4-cyano-2-methoxybenzoyl chloride

4-Cyano-2-methoxybenzoyl chloride | Benzoyl chloride, 4-cyano-2-methoxy- (9CI) | SCHEMBL5653240

Standard CAS: 102361-94-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
102361-94-4
Multi CAS
No
Molecular Formula
C9H6ClNO2
Molecular Weight
195.600000
Exact Mass
195.008706
SMILES
COC1=C(C=CC(=C1)C#N)C(=O)Cl
InChI
InChI=1S/C9H6ClNO2/c1-13-8-4-6(5-11)2-3-7(8)9(10)12/h2-4H,1H3
InChIKey
DEWXSDRXHYWIBP-UHFFFAOYSA-N
Synonyms
4-Cyano-2-methoxybenzoyl chloride Benzoyl chloride, 4-cyano-2-methoxy- (9CI) SCHEMBL5653240 DTXSID70627521 DEWXSDRXHYWIBP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
47.89
TPSA
50.09

LogP / Solubility

WLOGP
1.95
MLOGP
1.71
XLogP3
2.1
Consensus LogP
1.92
Log S (ESOL)
-2.49
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.57
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.79
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)
-2.53

Drug-likeness / Medicinal Chemistry

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

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