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CAS 1889432-53-4 Benzoic acid, 4-(2,2-difluorocyclopropyl)- molecular structure lightbox
CAS RN: 1889432-53-4

Benzoic acid, 4-(2,2-difluorocyclopropyl)-

  • Product code: SSC-088034
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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, 0.1g, 0.25g
  • Available purity: ≥95%
  • Inventory rows with stock: 3
  • 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 1889432-53-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 3 In Stock Beijing Inquiry
0.1g ≥95% 1 In Stock Beijing Inquiry
0.25g ≥95% 1 In Stock Hong Kong Inquiry

1889432-53-4 / 4-(2,2-difluorocyclopropyl)benzoic acid

Standard CAS: 1889432-53-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1889432-53-4
Multi CAS
No
Molecular Formula
C10H8F2O2
Molecular Weight
198.170000
Exact Mass
198.049236
SMILES
C1C(C1(F)F)C2=CC=C(C=C2)C(=O)O
InChI
InChI=1S/C10H8F2O2/c11-10(12)5-8(10)6-1-3-7(4-2-6)9(13)14/h1-4,8H,5H2,(H,13,14)
InChIKey
XYFDFORPHCGFCM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
45.71
TPSA
37.3

LogP / Solubility

WLOGP
2.51
MLOGP
2.21
XLogP3
2.3
Consensus LogP
2.34
Log S (ESOL)
-2.83
Class (ESOL)
Moderately soluble
Log S (Ali)
-3
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.27
Class (SILICOS-IT)
Poorly 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)
-2.15

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H303 (100%): May be harmful if swallowed [Warning Acute toxicity, oral] 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, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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