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CAS 1240313-90-9 4-(Carboxydifluoromethyl)benzoic Acid molecular structure lightbox
CAS RN: 1240313-90-9

4-(Carboxydifluoromethyl)benzoic Acid

  • Product code: SSC-027725
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 1g, 5g, 0.25g, 10g, 0.1g
  • Available purity: ≥97%
  • Inventory rows with stock: 4
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1240313-90-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥97% 5 In Stock Hong Kong Inquiry
5g ≥97% 4 In Stock Shenzhen Inquiry
0.25g ≥97% 3 In Stock Shanghai Inquiry
10g ≥97% 1 In Stock Shanghai Inquiry
0.1g ≥97% 0 Out of Stock Shenzhen Inquiry

1240313-90-9 / 4-[carboxy(difluoro)methyl]benzoic acid

Standard CAS: 1240313-90-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1240313-90-9
Multi CAS
No
Molecular Formula
C9H6F2O4
Molecular Weight
216.140000
Exact Mass
216.023415
SMILES
C1=CC(=CC=C1C(=O)O)C(C(=O)O)(F)F
InChI
InChI=1S/C9H6F2O4/c10-9(11,8(14)15)6-3-1-5(2-4-6)7(12)13/h1-4H,(H,12,13)(H,14,15)
InChIKey
MHOJGCBIRXREAY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
44.93
TPSA
74.6

LogP / Solubility

WLOGP
1.56
MLOGP
1.38
XLogP3
2.4
Consensus LogP
1.78
Log S (ESOL)
-2.26
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.46
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.72
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)
-2.93

Drug-likeness / Medicinal Chemistry

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

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