[email protected]
CAS 172215-91-7 3-BROMO-4-(TRIFLUOROMETHYL)ANILINE molecular structure lightbox
CAS RN: 172215-91-7

3-BROMO-4-(TRIFLUOROMETHYL)ANILINE

  • Product code: SSC-075723
GET A QUOTE
Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.25g, 10g, 1g, 5g, 25g, 100g
  • Available purity: ≥97%
  • Inventory rows with stock: 2
  • Bulk packaging: confirmed by inquiry
Request Bulk Quote

Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 172215-91-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥97% 1 In Stock Shanghai Inquiry
10g ≥97% 1 In Stock Shanghai Inquiry
1g ≥97% 0 Out of Stock Hong Kong Inquiry
5g ≥97% 0 Out of Stock Shenzhen Inquiry
25g ≥97% 0 Out of Stock Shanghai Inquiry
100g ≥97% 0 Out of Stock Shanghai Inquiry

172215-91-7 / 3-bromo-4-(trifluoromethyl)aniline

Standard CAS: 172215-91-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
172215-91-7
Multi CAS
No
Molecular Formula
C7H5BrF3N
Molecular Weight
240.020000
Exact Mass
238.955750
SMILES
C1=CC(=C(C=C1N)Br)C(F)(F)F
InChI
InChI=1S/C7H5BrF3N/c8-6-3-4(12)1-2-5(6)7(9,10)11/h1-3H,12H2
InChIKey
VMERAUXEEDONDK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.14
H-bond acceptors
1
H-bond donors
1
Molar refractivity
43.56
TPSA
26.02

LogP / Solubility

WLOGP
3.05
MLOGP
2.69
XLogP3
2.8
Consensus LogP
2.85
Log S (ESOL)
-3.62
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.73
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.75
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)
-2.02

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)
Acute Toxic Irritant
Signal
Danger
GHS Hazard Statements
H301 (50%): Toxic if swallowed [Danger Acute toxicity, oral] H302+H312+H332 (50%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P316, 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