CAS 112641-20-0 2-FLUORO-3-(TRIFLUOROMETHYL)BENZALDEHYDE molecular structure

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CAS RN: 112641-20-0

2-FLUORO-3-(TRIFLUOROMETHYL)BENZALDEHYDE

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5 package records4 with current stock1 grade group

Grade In stock only

Batch No.	Package	Availability	Inquiry
Batchno.20260128	100g	Out of stock	Inquiry
Batchno.20250210	1g	In stock	Inquiry
Batchno.20260628	250mg	In stock	Inquiry
Batchno.20260327	25g	In stock	Inquiry
Batchno.20250712	5g	In stock	Inquiry

Product code: SSC-012977

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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: 25g, 100g
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 112641-20-0
Pack Size	Recorded Purity	Available Qty	Ship From	Inquiry
25g	≥95%	0 Out of Stock	Shenzhen	Inquiry
100g	≥95%	0 Out of Stock	Beijing	Inquiry

112641-20-0 / 2-fluoro-3-(trifluoromethyl)benzaldehyde

2-Fluoro-3-(trifluoromethyl)benzaldehyde | DTXSID50333759 | RefChem:87048

Standard CAS: 112641-20-0 Multi CAS: Yes

Basic Information Computed Properties Safety & Transport

Basic Information

CAS

112641-20-0

Multi CAS

Yes

Molecular Formula

C8H4F4O

Molecular Weight

192.110000

Exact Mass

192.019827

SMILES

C1=CC(=C(C(=C1)C(F)(F)F)F)C=O

InChI

InChI=1S/C8H4F4O/c9-7-5(4-13)2-1-3-6(7)8(10,11)12/h1-4H

InChIKey

XDMZVNQKVMTCSP-UHFFFAOYSA-N

Synonyms

2-Fluoro-3-(trifluoromethyl)benzaldehyde DTXSID50333759 RefChem:87048 DTXCID60284849 625-391-0

Computed Properties

Structural Parameters

Heavy atom count

Aromatic heavy atom count

Fraction Csp3

0.12

Rotatable bonds

H-bond acceptors

Molar refractivity

36.79

TPSA

17.07

LogP / Solubility

WLOGP

2.66

MLOGP

2.34

XLogP3

2.4

Consensus LogP

2.47

Log S (ESOL)

-2.98

Class (ESOL)

Moderately soluble

Log S (Ali)

-3.05

Class (Ali)

Poorly soluble

Log S (SILICOS-IT)

-3.23

Class (SILICOS-IT)

Poorly soluble

ADME

GI absorption

High

BBB permeant

Yes

P-gp substrate

CYP1A2 inhibitor

CYP2C19 inhibitor

CYP2C9 inhibitor

CYP2D6 inhibitor

CYP3A4 inhibitor

Log Kp (skin permeation)

-2.01

Drug-likeness / Medicinal Chemistry

Lipinski

Yes

Ghose

Veber

Yes

Egan

Yes

Muegge

Bioavailability score

0.55

Brenk alerts

Leadlikeness

Synthetic Accessibility

1.5

Safety & Transport

Pictogram(s)

Irritant

Signal

Warning

GHS Hazard Statements

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, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501