CAS RN: 1000577-12-7
2-Methyl-3-(trifluoromethyl)phenylisothiocyanate
- Product code: SSC-000302
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
1000577-12-7 / 1-isothiocyanato-2-methyl-3-(trifluoromethyl)benzene
2-Methyl-3-(trifluoromethyl)phenylisothiocyanate | 1000577-12-7 | 1-isothiocyanato-2-methyl-3-(trifluoromethyl)benzene
Basic Information
CAS
1000577-12-7
Multi CAS
No
Molecular Formula
C9H6F3NS
Molecular Weight
217.210000
Exact Mass
217.017305
SMILES
CC1=C(C=CC=C1N=C=S)C(F)(F)F
InChI
InChI=1S/C9H6F3NS/c1-6-7(9(10,11)12)3-2-4-8(6)13-5-14/h2-4H,1H3
InChIKey
BIBIVOJGQBWOHL-UHFFFAOYSA-N
Synonyms
2-Methyl-3-(trifluoromethyl)phenylisothiocyanate
1000577-12-7
1-isothiocyanato-2-methyl-3-(trifluoromethyl)benzene
MFCD09800792
2-methyl-3-(trifluoromethyl)phenyl isothiocyanate
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
50.87
TPSA
12.36
LogP / Solubility
WLOGP
3.75
MLOGP
3.3
XLogP3
4.6
Consensus LogP
3.88
Log S (ESOL)
-3.8
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.05
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.3
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.38
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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