CAS 111991-14-1 2-[4-(trifluoromethyl)phenyl]oxirane molecular structure

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CAS RN: 111991-14-1

2-[4-(trifluoromethyl)phenyl]oxirane

Product code: SSC-012453

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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: 0.25g
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 111991-14-1
Pack Size	Recorded Purity	Available Qty	Ship From	Inquiry
0.25g	≥95%	0 Out of Stock	Beijing	Inquiry

111991-14-1 / 2-[4-(trifluoromethyl)phenyl]oxirane

2-[4-(trifluoromethyl)phenyl]oxirane | DTXSID70433740 | 2-(4-(trifluoromethyl)phenyl)oxirane

Standard CAS: 111991-14-1 Multi CAS: No

Basic Information Computed Properties Safety & Transport

Basic Information

CAS

111991-14-1

Multi CAS

Molecular Formula

C9H7F3O

Molecular Weight

188.150000

Exact Mass

188.044899

SMILES

C1C(O1)C2=CC=C(C=C2)C(F)(F)F

InChI

InChI=1S/C9H7F3O/c10-9(11,12)7-3-1-6(2-4-7)8-5-13-8/h1-4,8H,5H2

InChIKey

KGAKWTQCQUVXEF-UHFFFAOYSA-N

Synonyms

2-[4-(trifluoromethyl)phenyl]oxirane DTXSID70433740 2-(4-(trifluoromethyl)phenyl)oxirane RefChem:462711 DTXCID90384568

Computed Properties

Structural Parameters

Heavy atom count

Aromatic heavy atom count

Fraction Csp3

0.33

Rotatable bonds

H-bond acceptors

Molar refractivity

40.14

TPSA

12.53

LogP / Solubility

WLOGP

2.78

MLOGP

2.44

XLogP3

2.5

Consensus LogP

2.57

Log S (ESOL)

-3.03

Class (ESOL)

Poorly soluble

Log S (Ali)

-3.11

Class (Ali)

Poorly soluble

Log S (SILICOS-IT)

-3.31

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)

-1.9

Drug-likeness / Medicinal Chemistry

Lipinski

Yes

Ghose

Veber

Yes

Egan

Yes

Muegge

Bioavailability score

0.55

Brenk alerts

Leadlikeness

Synthetic Accessibility

Safety & Transport

Pictogram(s)

Flammable Acute Toxic Irritant Health Hazard

Signal

Danger

GHS Hazard Statements

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids] H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H311 (100%): Toxic in contact with skin [Danger Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

Precautionary Statement Codes

P203, P210, P233, P240, P241, P242, P243, P261, P262, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P316, P318, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501