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CAS 1378852-94-8 4-(difluoromethyl)cyclohexane-1-carboxylic acid molecular structure lightbox
CAS RN: 1378852-94-8

4-(difluoromethyl)cyclohexane-1-carboxylic acid

  • Product code: SSC-047596
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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: 0.1g, 0.25g, 1g
  • 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 1378852-94-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 2 In Stock Shenzhen Inquiry
0.25g >95% 2 In Stock Hong Kong Inquiry
1g >95% 2 In Stock Hong Kong Inquiry

1378852-94-8 / 4-(difluoromethyl)cyclohexane-1-carboxylic acid

Standard CAS: 1378852-94-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1378852-94-8
Multi CAS
No
Molecular Formula
C8H12F2O2
Molecular Weight
178.180000
Exact Mass
178.080536
SMILES
C1CC(CCC1C(F)F)C(=O)O
InChI
InChI=1S/C8H12F2O2/c9-7(10)5-1-3-6(4-2-5)8(11)12/h5-7H,1-4H2,(H,11,12)
InChIKey
YYQCHCJHDZCDSW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Fraction Csp3
0.88
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
39.09
TPSA
37.3

LogP / Solubility

WLOGP
2.14
MLOGP
1.88
XLogP3
2.1
Consensus LogP
2.04
Log S (ESOL)
-2.16
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.57
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.84
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)
-2.29

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] H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
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 P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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