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 | Beijing | Inquiry |
1017777-92-2 / 2,3-dichloro-6-(trifluoromethyl)aniline
2,3-DICHLORO-6-(TRIFLUOROMETHYL)ANILINE | MFCD09832277 | Benzenamine, 2,3-dichloro-6-(trifluoromethyl)-
Basic Information
CAS
1017777-92-2
Multi CAS
No
Molecular Formula
C7H4Cl2F3N
Molecular Weight
230.010000
Exact Mass
228.967289
SMILES
C1=CC(=C(C(=C1C(F)(F)F)N)Cl)Cl
InChI
InChI=1S/C7H4Cl2F3N/c8-4-2-1-3(7(10,11)12)6(13)5(4)9/h1-2H,13H2
InChIKey
NESDKBLXQJESKV-UHFFFAOYSA-N
Synonyms
2,3-DICHLORO-6-(TRIFLUOROMETHYL)ANILINE
MFCD09832277
Benzenamine, 2,3-dichloro-6-(trifluoromethyl)-
SCHEMBL7574925
NESDKBLXQJESKV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.14
H-bond acceptors
1
H-bond donors
1
Molar refractivity
45.88
TPSA
26.02
LogP / Solubility
WLOGP
3.59
MLOGP
3.17
XLogP3
3.4
Consensus LogP
3.39
Log S (ESOL)
-3.87
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.04
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.14
Class (SILICOS-IT)
Slightly 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)
-1.57
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
Safety & Transport
Pictogram(s)
Irritant
Environmental Hazard
Signal
Warning
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
P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P321, P330, P332+P317, P337+P317, P362+P364, P391, and P501
