[email protected]
CAS 1159512-64-7 3-Amino-alpha,alpha,alpha,2-tetrafluoroanisole molecular structure lightbox
CAS RN: 1159512-64-7

3-Amino-alpha,alpha,alpha,2-tetrafluoroanisole

  • Product code: SSC-015788
GET A QUOTE
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: 5g
  • Available purity: ＞97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
Request Bulk Quote

Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1159512-64-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Hong Kong Inquiry

1159512-64-7 / 2-fluoro-3-(trifluoromethoxy)aniline

3-Fluoro-4-(trifluoromethoxy)aniline | DTXSID00598816 | RefChem:279400

Standard CAS: 1159512-64-7 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1159512-64-7
Multi CAS
Yes
Molecular Formula
C7H5F4NO
Molecular Weight
195.110000
Exact Mass
195.030726
SMILES
C1=CC(=C(C(=C1)OC(F)(F)F)F)N
InChI
InChI=1S/C7H5F4NO/c8-6-4(12)2-1-3-5(6)13-7(9,10)11/h1-3H,12H2
InChIKey
LSRVHFQASBQSGA-UHFFFAOYSA-N
Synonyms
3-Fluoro-4-(trifluoromethoxy)aniline DTXSID00598816 RefChem:279400 DTXCID50549575 802-116-4

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
37.5
TPSA
35.25

LogP / Solubility

WLOGP
2.31
MLOGP
2.03
XLogP3
2.5
Consensus LogP
2.28
Log S (ESOL)
-2.78
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.83
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.96
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)
-2.27

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
Signal
Warning
GHS Hazard Statements
H302 (100%): 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] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (50%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

Customers Also Viewed

Get In Touch

Contact Us