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CAS 1003712-20-6 2,5-Difluoro-3-Methylbenzonitrile molecular structure lightbox
CAS RN: 1003712-20-6

2,5-Difluoro-3-Methylbenzonitrile

  • Product code: SSC-000918
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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: ＞97%
  • 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 1003712-20-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Hong Kong Inquiry

1003712-20-6 / 2,5-difluoro-3-methylbenzonitrile

2,5-Difluoro-3-methylbenzonitrile | 2,5-Difluoro-3-methyl benzonitrile | MFCD09996954

Standard CAS: 1003712-20-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1003712-20-6
Multi CAS
No
Molecular Formula
C8H5F2N
Molecular Weight
153.130000
Exact Mass
153.039005
SMILES
CC1=CC(=CC(=C1F)C#N)F
InChI
InChI=1S/C8H5F2N/c1-5-2-7(9)3-6(4-11)8(5)10/h2-3H,1H3
InChIKey
GOCHUEANXRBERE-UHFFFAOYSA-N
Synonyms
2,5-Difluoro-3-methylbenzonitrile 2,5-Difluoro-3-methyl benzonitrile MFCD09996954 Benzonitrile, 2,5-difluoro-3-methyl- SCHEMBL20562679

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.12
H-bond acceptors
1
Molar refractivity
35.81
TPSA
23.79

LogP / Solubility

WLOGP
2.14
MLOGP
1.88
XLogP3
2.2
Consensus LogP
2.07
Log S (ESOL)
-2.54
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.36
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.44
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)
-2.13

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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