CAS RN: 132740-44-4
2-Fluorobenzyl isocyanate
Product Availability
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3 package records3 with current stock1 grade group
- Product code: LINF921130
132740-44-4 / 1-fluoro-2-(isocyanatomethyl)benzene
Basic Information
CAS
132740-44-4
Multi CAS
No
Molecular Formula
C8H6FNO
Molecular Weight
151.140000
Exact Mass
151.043342
SMILES
C1=CC=C(C(=C1)CN=C=O)F
InChI
InChI=1S/C8H6FNO/c9-8-4-2-1-3-7(8)5-10-6-11/h1-4H,5H2
InChIKey
UKESSRSRKDVNBC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
38.23
TPSA
29.43
LogP / Solubility
WLOGP
1.66
MLOGP
1.46
XLogP3
2.9
Consensus LogP
2.01
Log S (ESOL)
-2.1
Class (ESOL)
Moderately soluble
Log S (Ali)
-2
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.26
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)
-2.46
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Health Hazard
Signal
Danger
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P233, P260, P261, P264, P264+P265, P270, P271, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, and P501
![CAS 5851-46-7 2-Pentyl-1H-benzo[d]imidazole molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/5851-46-7.png)
