CAS RN: 1824142-81-5
4-Bromo-1-(fluoromethyl)-2-methylbenzene
Product Availability
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2 package records0 with current stock1 grade group
- Product code: LINB897636
1824142-81-5 / 4-bromo-1-(fluoromethyl)-2-methylbenzene
Basic Information
CAS
1824142-81-5
Multi CAS
No
Molecular Formula
C8H8BrF
Molecular Weight
203.050000
Exact Mass
201.979340
SMILES
CC1=C(C=CC(=C1)Br)CF
InChI
InChI=1S/C8H8BrF/c1-6-4-8(9)3-2-7(6)5-10/h2-4H,5H2,1H3
InChIKey
KREHZAOZXBYTEJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
43.69
TPSA
0.0000
LogP / Solubility
WLOGP
3.23
MLOGP
2.84
XLogP3
3.1
Consensus LogP
3.06
Log S (ESOL)
-3.51
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.55
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.78
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)
-1.67
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Corrosive
Health Hazard
Signal
Danger
GHS Hazard Statements
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
H351 (100%): Suspected of causing cancer [Warning Carcinogenicity]
Precautionary Statement Codes
P203, P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P318, P321, P363, P405, and P501
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