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 | Shanghai | Inquiry |
1001095-14-2 / (4-fluoro-3-methylphenyl) carbonochloridate
1001095-14-2 | 4-fluoro-3-methylphenyl carbonochloridate | 4-Fluoro-3-methylphenylcarbonochloridate
Basic Information
CAS
1001095-14-2
Multi CAS
Yes
Molecular Formula
C8H6ClFO2
Molecular Weight
188.580000
Exact Mass
188.004035
SMILES
CC1=C(C=CC(=C1)OC(=O)Cl)F
InChI
InChI=1S/C8H6ClFO2/c1-5-4-6(12-8(9)11)2-3-7(5)10/h2-4H,1H3
InChIKey
XFECTXXCJBOFJE-UHFFFAOYSA-N
Synonyms
1001095-14-2
4-fluoro-3-methylphenyl carbonochloridate
4-Fluoro-3-methylphenylcarbonochloridate
4-fluoro-3-methylphenyl chloroformate
(4-fluoro-3-methylphenyl) carbonochloridate
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
43.01
TPSA
26.3
LogP / Solubility
WLOGP
2.87
MLOGP
2.53
XLogP3
3.2
Consensus LogP
2.87
Log S (ESOL)
-3.12
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.18
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.39
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)
-1.83
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
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