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CAS 1017778-60-7 4,5-Difluoro-m-toluic acid, 5-Carboxy-2,3-difluorotoluene molecular structure lightbox
CAS RN: 1017778-60-7

4,5-Difluoro-m-toluic acid, 5-Carboxy-2,3-difluorotoluene

  • Product code: SSC-002776
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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: 0.1g
  • 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 1017778-60-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Shenzhen Inquiry

1017778-60-7 / 3,4-difluoro-5-methylbenzoic acid

3,4-DIFLUORO-5-METHYLBENZOIC ACID | MFCD09832332 | Benzoic acid, 3,4-difluoro-5-methyl-

Standard CAS: 1017778-60-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1017778-60-7
Multi CAS
No
Molecular Formula
C8H6F2O2
Molecular Weight
172.130000
Exact Mass
172.033586
SMILES
CC1=CC(=CC(=C1F)F)C(=O)O
InChI
InChI=1S/C8H6F2O2/c1-4-2-5(8(11)12)3-6(9)7(4)10/h2-3H,1H3,(H,11,12)
InChIKey
RNAYJQUWVKDTJZ-UHFFFAOYSA-N
Synonyms
3,4-DIFLUORO-5-METHYLBENZOIC ACID MFCD09832332 Benzoic acid, 3,4-difluoro-5-methyl- SCHEMBL2183846 RNAYJQUWVKDTJZ-UHFFFAOYSA-N

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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