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CAS 175215-03-9 Benzoyl chloride, 3-cyano-4-methyl- (9CI) molecular structure lightbox
CAS RN: 175215-03-9

Benzoyl chloride, 3-cyano-4-methyl- (9CI)

  • Product code: SSC-076877
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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 175215-03-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

175215-03-9 / 3-cyano-4-methylbenzoyl chloride

Standard CAS: 175215-03-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
175215-03-9
Multi CAS
No
Molecular Formula
C9H6ClNO
Molecular Weight
179.600000
Exact Mass
179.013792
SMILES
CC1=C(C=C(C=C1)C(=O)Cl)C#N
InChI
InChI=1S/C9H6ClNO/c1-6-2-3-7(9(10)12)4-8(6)5-11/h2-4H,1H3
InChIKey
GULHMKRRHGBEPZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
46.08
TPSA
40.86

LogP / Solubility

WLOGP
2.25
MLOGP
1.97
XLogP3
2.5
Consensus LogP
2.24
Log S (ESOL)
-2.67
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.65
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.81
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)
-2.22

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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