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CAS 103877-76-5 3,5-Difluoro-4-methylbenzoic acid molecular structure lightbox
CAS RN: 103877-76-5

3,5-Difluoro-4-methylbenzoic acid

  • Product code: SSC-005516
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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 103877-76-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Hong Kong Inquiry

103877-76-5 / 3,5-difluoro-4-methylbenzoic acid

3,5-DIFLUORO-4-METHYLBENZOIC ACID | MFCD20545741 | 3,5-difluoro-4-methyl-benzoic Acid

Standard CAS: 103877-76-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
103877-76-5
Multi CAS
No
Molecular Formula
C8H6F2O2
Molecular Weight
172.130000
Exact Mass
172.033586
SMILES
CC1=C(C=C(C=C1F)C(=O)O)F
InChI
InChI=1S/C8H6F2O2/c1-4-6(9)2-5(8(11)12)3-7(4)10/h2-3H,1H3,(H,11,12)
InChIKey
DGTRDHAJCIKUSV-UHFFFAOYSA-N
Synonyms
3,5-DIFLUORO-4-METHYLBENZOIC ACID MFCD20545741 3,5-difluoro-4-methyl-benzoic Acid SCHEMBL1105952 CL8894

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
38.05
TPSA
37.3

LogP / Solubility

WLOGP
1.97
MLOGP
1.73
XLogP3
2
Consensus LogP
1.9
Log S (ESOL)
-2.45
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.39
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.54
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)
-2.37

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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