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CAS 1027979-10-7 3-chloro-1-(2-chlorophenyl)propan-1-one molecular structure lightbox
CAS RN: 1027979-10-7

3-chloro-1-(2-chlorophenyl)propan-1-one

  • Product code: SSC-004149
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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 1027979-10-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1027979-10-7 / 3-chloro-1-(2-chlorophenyl)propan-1-one

3-chloro-1-(2-chlorophenyl)propan-1-one | 3-Chloro-1-(2-chlorophenyl)-1-propanone | SCHEMBL8676987

Standard CAS: 1027979-10-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1027979-10-7
Multi CAS
No
Molecular Formula
C9H8Cl2O
Molecular Weight
203.060000
Exact Mass
201.995220
SMILES
C1=CC=C(C(=C1)C(=O)CCCl)Cl
InChI
InChI=1S/C9H8Cl2O/c10-6-5-9(12)7-3-1-2-4-8(7)11/h1-4H,5-6H2
InChIKey
SKVQYKSVEXCHSQ-UHFFFAOYSA-N
Synonyms
3-chloro-1-(2-chlorophenyl)propan-1-one 3-Chloro-1-(2-chlorophenyl)-1-propanone SCHEMBL8676987 MFCD18394767 SY395419

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
1
Molar refractivity
51.12
TPSA
17.07

LogP / Solubility

WLOGP
3.15
MLOGP
2.77
XLogP3
2.6
Consensus LogP
2.84
Log S (ESOL)
-3.26
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.5
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.96
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)
-1.72

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

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