CAS RN: 118507-45-2
4-(Fluoromethyl)benzoic Acid
Product Availability
Choose a grade to view its available package options.
3 package records3 with current stock1 grade group
- Product code: starshine_CAS118507-45-2
- Purity/Analytical Methods: >99.0%
118507-45-2 / 4-(fluoromethyl)benzoic acid
4-(Fluoromethyl)benzoic Acid | DTXSID40553762 | RefChem:289023
Basic Information
CAS
118507-45-2
Multi CAS
No
Molecular Formula
C8H7FO2
Molecular Weight
154.140000
Exact Mass
154.043008
SMILES
C1=CC(=CC=C1CF)C(=O)O
InChI
InChI=1S/C8H7FO2/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,5H2,(H,10,11)
InChIKey
QADXJCSDQCVCIS-UHFFFAOYSA-N
Synonyms
4-(Fluoromethyl)benzoic Acid
DTXSID40553762
RefChem:289023
DTXCID70504545
828-284-9
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
38.21
TPSA
37.3
LogP / Solubility
WLOGP
1.85
MLOGP
1.63
XLogP3
2
Consensus LogP
1.83
Log S (ESOL)
-2.24
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.16
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.44
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)
-2.34
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)
Corrosive
Irritant
Signal
Danger
GHS Hazard Statements
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P260, P261, P264, P271, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P319, P321, P363, P403+P233, P405, and P501
Customers Also Viewed
-
(2-OXO-PYRROLIDIN-3-YL)-CARBAMIC ACID BENZYL ESTER
- CAS RN: 118507-50-9
- Product Code: starshine_CAS118507-50-9
- Purity/Analytical method: >99.0%
-
Methyl 3-(4,5-dimethoxy-2-nitrophenyl)acrylate
- CAS RN: 118509-96-9
- Product Code: SSC-018317
-
1-PIPERIDIN-4-YL-1H-INDOLE
- CAS RN: 118511-81-2
- Product Code: starshine_CAS118511-81-2
- Purity/Analytical method: >99.0%
-
SAGITTATOSIDE A
- CAS RN: 118525-35-2
- Product Code: starshine_CAS118525-35-2
- Purity/Analytical method: >99.0%
-
Sagittatosdie B
- CAS RN: 118525-36-3
- Product Code: starshine_CAS118525-36-3
- Purity/Analytical method: >99.0%
-
