CAS 1805186-16-6 3-Bromo-5-chloro-4-(trifluoromethyl)aniline molecular structure

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CAS RN: 1805186-16-6

3-Bromo-5-chloro-4-(trifluoromethyl)aniline

Product code: SSC-081363

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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: 0.1g, 0.25g, 1g, 5g
Available purity: ≥95%
Inventory rows with stock: 0
Bulk packaging: confirmed by inquiry

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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 1805186-16-6
Pack Size	Recorded Purity	Available Qty	Ship From	Inquiry
0.1g	≥95%	0 Out of Stock	Beijing	Inquiry
0.25g	≥95%	0 Out of Stock	Beijing	Inquiry
1g	≥95%	0 Out of Stock	Shenzhen	Inquiry
5g	≥95%	0 Out of Stock	Hong Kong	Inquiry

1805186-16-6 / 3-bromo-5-chloro-4-(trifluoromethyl)aniline

Standard CAS: 1805186-16-6 Multi CAS: No

Basic Information Computed Properties Safety & Transport

Basic Information

CAS

1805186-16-6

Multi CAS

Molecular Formula

C7H4BrClF3N

Molecular Weight

274.460000

Exact Mass

272.916770

SMILES

C1=C(C=C(C(=C1Cl)C(F)(F)F)Br)N

InChI

InChI=1S/C7H4BrClF3N/c8-4-1-3(13)2-5(9)6(4)7(10,11)12/h1-2H,13H2

InChIKey

ZEPQIDCIFVAVMX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count

Aromatic heavy atom count

Fraction Csp3

0.14

H-bond acceptors

H-bond donors

Molar refractivity

48.57

TPSA

26.02

LogP / Solubility

WLOGP

3.7

MLOGP

3.27

XLogP3

3.4

Consensus LogP

3.46

Log S (ESOL)

-4.22

Class (ESOL)

Slightly soluble

Log S (Ali)

-4.48

Class (Ali)

Slightly soluble

Log S (SILICOS-IT)

-4.52

Class (SILICOS-IT)

Slightly soluble

ADME

GI absorption

High

BBB permeant

P-gp substrate

CYP1A2 inhibitor

CYP2C19 inhibitor

CYP2C9 inhibitor

CYP2D6 inhibitor

Yes

CYP3A4 inhibitor

Log Kp (skin permeation)

-1.76

Drug-likeness / Medicinal Chemistry

Lipinski

Yes

Ghose

Veber

Yes

Egan

Yes

Muegge

Yes

Bioavailability score

0.55

Brenk alerts

Leadlikeness

Synthetic Accessibility

1.5

Safety & Transport

Pictogram(s)

Corrosive Acute Toxic Environmental Hazard

Signal

Danger

GHS Hazard Statements

H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral] H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation] H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard] H410 (100%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]

Precautionary Statement Codes

P264, P264+P265, P270, P273, P280, P301+P316, P305+P354+P338, P317, P321, P330, P391, P405, and P501