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: 10g
- Available purity: ≥97%
- 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 |
|---|---|---|---|---|
| 10g | ≥97% | 0 Out of Stock | Beijing | Inquiry |
113028-75-4 / 1,2-difluoro-4-isothiocyanatobenzene
3,4-Difluorophenyl isothiocyanate | DTXSID00374278 | RefChem:270932
Basic Information
CAS
113028-75-4
Multi CAS
No
Molecular Formula
C7H3F2NS
Molecular Weight
171.170000
Exact Mass
170.995427
SMILES
C1=CC(=C(C=C1N=C=S)F)F
InChI
InChI=1S/C7H3F2NS/c8-6-2-1-5(10-4-11)3-7(6)9/h1-3H
InChIKey
SVZKYXSJICYUOH-UHFFFAOYSA-N
Synonyms
3,4-Difluorophenyl isothiocyanate
DTXSID00374278
RefChem:270932
DTXCID80325309
671-350-5
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
41.04
TPSA
12.36
LogP / Solubility
WLOGP
2.7
MLOGP
2.37
XLogP3
3.7
Consensus LogP
2.92
Log S (ESOL)
-2.94
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.91
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.13
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)
-1.85
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)
Acute Toxic
Irritant
Signal
Danger
GHS Hazard Statements
H301+H311+H331 (25%): Toxic if swallowed, in contact with skin or if inhaled [Danger Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]
H302+H332 (25%): Harmful if swallowed or if inhaled [Warning Acute toxicity, oral; acute toxicity, inhalation]
H302 (75%): Harmful if swallowed [Warning Acute toxicity, oral]
H312 (50%): Harmful in contact with skin [Warning Acute toxicity, dermal]
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement Codes
P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501
