CAS 10493-44-4 4-Bromo-1,1,2-trifluoro-1-butene molecular structure

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CAS RN: 10493-44-4

4-Bromo-1,1,2-trifluoro-1-butene

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Product code: starshine_CAS10493-44-4
Purity/Analytical Methods: >99.0%

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10493-44-4 / 4-bromo-1,1,2-trifluorobut-1-ene

4-Bromo-1,1,2-trifluoro-1-butene | 4-Bromo-1,1,2-trifluorobut-1-ene | 4-Bromo-1,1,2-trifluorobutene-1

Standard CAS: 10493-44-4 Multi CAS: No

Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS

10493-44-4

Multi CAS

Molecular Formula

C4H4BrF3

Molecular Weight

188.970000

Exact Mass

187.944850

SMILES

C(CBr)C(=C(F)F)F

InChI

InChI=1S/C4H4BrF3/c5-2-1-3(6)4(7)8/h1-2H2

InChIKey

GQCQMFYIFUDARF-UHFFFAOYSA-N

Synonyms

4-Bromo-1,1,2-trifluoro-1-butene 4-Bromo-1,1,2-trifluorobut-1-ene 4-Bromo-1,1,2-trifluorobutene-1 1-Butene, 4-bromo-1,1,2-trifluoro- MFCD00039274

Physical Properties

Physical Description

Colorless liquid

State

Liquid

Computed Properties

Structural Parameters

Heavy atom count

Fraction Csp3

0.5

Rotatable bonds

H-bond acceptors

Molar refractivity

28.76

TPSA

0.0000

LogP / Solubility

WLOGP

2.85

MLOGP

2.51

XLogP3

Consensus LogP

2.45

Log S (ESOL)

-2.67

Class (ESOL)

Moderately soluble

Log S (Ali)

-3.17

Class (Ali)

Poorly soluble

Log S (SILICOS-IT)

-3.49

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)

-1.85

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)

Flammable Irritant

Signal

Danger

GHS Hazard Statements

H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids] H302 (88.9%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (88.9%): Harmful in contact with skin [Warning Acute toxicity, dermal] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (88.9%): Harmful if inhaled [Warning Acute toxicity, inhalation]

Precautionary Statement Codes

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