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CAS 119779-12-3 1-(2-chloroethyl)-2-fluorobenzene molecular structure lightbox
CAS RN: 119779-12-3

1-(2-chloroethyl)-2-fluorobenzene

  • Product code: SSC-020506
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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: 5g, 0.25g, 1g, 0.1g
  • Available purity: ≥95%
  • Inventory rows with stock: 3
  • 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 119779-12-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 5 In Stock Shenzhen Inquiry
0.25g ≥95% 3 In Stock Hong Kong Inquiry
1g ≥95% 2 In Stock Hong Kong Inquiry
0.1g ≥95% 0 Out of Stock Hong Kong Inquiry

119779-12-3 / 1-(2-chloroethyl)-2-fluorobenzene

1-(2-CHLOROETHYL)-2-FLUOROBENZENE | Benzene, 1-(2-chloroethyl)-2-fluoro- | MFCD11110026

Standard CAS: 119779-12-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
119779-12-3
Multi CAS
No
Molecular Formula
C8H8ClF
Molecular Weight
158.600000
Exact Mass
158.029856
SMILES
C1=CC=C(C(=C1)CCCl)F
InChI
InChI=1S/C8H8ClF/c9-6-5-7-3-1-2-4-8(7)10/h1-4H,5-6H2
InChIKey
JVLRUIIRRJELIJ-UHFFFAOYSA-N
Synonyms
1-(2-CHLOROETHYL)-2-FLUOROBENZENE Benzene, 1-(2-chloroethyl)-2-fluoro- MFCD11110026 SCHEMBL4763524 SCHEMBL5547480

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
40.82
TPSA
0.0000

LogP / Solubility

WLOGP
2.61
MLOGP
2.29
XLogP3
2.9
Consensus LogP
2.6
Log S (ESOL)
-2.78
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.74
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.09
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)
-1.84

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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