CAS 2557-13-3 Methyl 3-(Trifluoromethyl)benzoate molecular structure

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CAS RN: 2557-13-3

Methyl 3-(Trifluoromethyl)benzoate

Product Availability

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4 package records4 with current stock1 grade group

Grade In stock only

Batch No.	Package	Availability	Inquiry
Batchno.20250717	100g	In stock	Inquiry
Batchno.20250728	25g	In stock	Inquiry
Batchno.20250811	500g	In stock	Inquiry
Batchno.20260611	5g	In stock	Inquiry

Product code: SSC-121651

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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: 5g, 10g, 25g, 100g, 500g
Available purity: ≥98%
Inventory rows with stock: 2
Bulk packaging: confirmed by inquiry

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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 2557-13-3
Pack Size	Recorded Purity	Available Qty	Ship From	Inquiry
5g	≥98%	5 In Stock	Hong Kong	Inquiry
10g	≥98%	5 In Stock	Shenzhen	Inquiry
25g	≥98%	0 Out of Stock	Shenzhen	Inquiry
100g	≥98%	0 Out of Stock	Shanghai	Inquiry
500g	≥98%	0 Out of Stock	Shenzhen	Inquiry

2557-13-3 / methyl 3-(trifluoromethyl)benzoate

Standard CAS: 2557-13-3 Multi CAS: No

Basic Information Computed Properties

Basic Information

CAS

2557-13-3

Multi CAS

Molecular Formula

C9H7F3O2

Molecular Weight

204.150000

Exact Mass

204.039814

SMILES

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

InChI

InChI=1S/C9H7F3O2/c1-14-8(13)6-3-2-4-7(5-6)9(10,11)12/h2-5H,1H3

InChIKey

QQHNNQCWKYFNAC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count

Aromatic heavy atom count

Fraction Csp3

0.22

Rotatable bonds

H-bond acceptors

Molar refractivity

42.78

TPSA

26.3

LogP / Solubility

WLOGP

2.49

MLOGP

2.19

XLogP3

3.3

Consensus LogP

2.66

Log S (ESOL)

-2.93

Class (ESOL)

Moderately soluble

Log S (Ali)

-3.03

Class (Ali)

Poorly soluble

Log S (SILICOS-IT)

-3.18

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)

-2.2

Drug-likeness / Medicinal Chemistry

Lipinski

Yes

Ghose

Veber

Yes

Egan

Yes

Muegge

Yes

Bioavailability score

0.55

Leadlikeness

Synthetic Accessibility

1.5

Applications of CAS 2557-13-3

This compound is commonly used in general chemistry research and laboratory applications. Starshine Chemical supplies CAS 2557-13-3 for R&D and pilot-scale use, with flexible pack sizes and purity grades available.

Physical & Chemical Properties

IUPAC Name

methyl 3-(trifluoromethyl)benzoate

Safety Information (GHS)

Pictogram(s): GHS02, GHS07. Signal word: Warning.

H226 (87.2%): Flammable liquid and vapor [Warning Flammable liquids]
H315 (97.9%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (97.9%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (95.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Precautionary statements: P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Request the SDS (Safety Data Sheet) for full hazard and safety documentation.

Storage & Handling

Storage: Keep the container tightly closed in a cool, dry and well-ventilated place. For detailed hazard, storage and transport information, request the SDS (Safety Data Sheet) with your inquiry.

Quotation & Packaging

Prices are confirmed by inquiry. Request a quote for current pricing, minimum order quantity (MOQ) and lead time. The pack sizes listed on this page are reference options; custom pack sizes and bulk quantities are available on request.

Quality & Compliance

Specifications and purity shown on this page are based on batch records. A Certificate of Analysis (COA) is available on request. For research and further manufacturing use only — not for direct human or therapeutic use.