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CAS 1201597-23-0 2,6-difluoro-4-methylbenzoic acid molecular structure lightbox
CAS RN: 1201597-23-0

2,6-difluoro-4-methylbenzoic acid

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250930 250mg / 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: SSC-020945
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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: ＞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 1201597-23-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Shanghai Inquiry

1201597-23-0 / 2,6-difluoro-4-methylbenzoic acid

1-(3,5-difluorophenyl)-2-hydroxyethanone | 3',5'-Difluoro-2-hydroxyacetophenone | 1,3-Difluoro-5-(hydroxyacetyl)benzene

Standard CAS: 1201597-23-0 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1201597-23-0
Multi CAS
Yes
Molecular Formula
C8H6F2O2
Molecular Weight
172.130000
Exact Mass
172.033586
SMILES
CC1=CC(=C(C(=C1)F)C(=O)O)F
InChI
InChI=1S/C8H6F2O2/c1-4-2-5(9)7(8(11)12)6(10)3-4/h2-3H,1H3,(H,11,12)
InChIKey
NSHGGEJETYWOKY-UHFFFAOYSA-N
Synonyms
1-(3,5-difluorophenyl)-2-hydroxyethanone 3',5'-Difluoro-2-hydroxyacetophenone 1,3-Difluoro-5-(hydroxyacetyl)benzene MFCD20482275 3,5-difluoro-2-hydroxyacetophenone

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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