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CAS 1099597-93-9 3-Chloro-2-fluorobenzotrifluoride molecular structure lightbox
CAS RN: 1099597-93-9

3-Chloro-2-fluorobenzotrifluoride

  • Product code: SSC-011204
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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: 5g
  • 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 1099597-93-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Hong Kong Inquiry

1099597-93-9 / 1-chloro-2-fluoro-3-(trifluoromethyl)benzene

3-Chloro-2-fluorobenzotrifluoride | 1-chloro-2-fluoro-3-(trifluoromethyl)benzene | MFCD11100532

Standard CAS: 1099597-93-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1099597-93-9
Multi CAS
No
Molecular Formula
C7H3ClF4
Molecular Weight
198.540000
Exact Mass
197.985940
SMILES
C1=CC(=C(C(=C1)Cl)F)C(F)(F)F
InChI
InChI=1S/C7H3ClF4/c8-5-3-1-2-4(6(5)9)7(10,11)12/h1-3H
InChIKey
XBBZLOUANPLRIR-UHFFFAOYSA-N
Synonyms
3-Chloro-2-fluorobenzotrifluoride 1-chloro-2-fluoro-3-(trifluoromethyl)benzene MFCD11100532 SCHEMBL2290046 SCHEMBL8157613

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.14
H-bond acceptors
4
Molar refractivity
36.41
TPSA
0.0000

LogP / Solubility

WLOGP
3.5
MLOGP
3.08
XLogP3
3.5
Consensus LogP
3.36
Log S (ESOL)
-3.64
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.71
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.85
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)
-1.45

Drug-likeness / Medicinal Chemistry

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

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