CAS 14214-31-4 2-chloro-3-isothiocyanato-prop-1-ene molecular structure

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CAS RN: 14214-31-4

2-chloro-3-isothiocyanato-prop-1-ene

Product code: SSC-052878

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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: 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 14214-31-4
Pack Size	Recorded Purity	Available Qty	Ship From	Inquiry
5g	≥95%	0 Out of Stock	Shanghai	Inquiry

14214-31-4 / 2-chloro-3-isothiocyanatoprop-1-ene

Standard CAS: 14214-31-4 Multi CAS: No

Basic Information Computed Properties Safety & Transport

Basic Information

CAS

14214-31-4

Multi CAS

Molecular Formula

C4H4ClNS

Molecular Weight

133.600000

Exact Mass

132.975298

SMILES

C=C(CN=C=S)Cl

InChI

InChI=1S/C4H4ClNS/c1-4(5)2-6-3-7/h1-2H2

InChIKey

DGBFPSVUFUDQNA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count

Fraction Csp3

0.25

Rotatable bonds

H-bond acceptors

Molar refractivity

34.89

TPSA

12.36

LogP / Solubility

WLOGP

1.84

MLOGP

1.61

XLogP3

2.8

Consensus LogP

2.08

Log S (ESOL)

-1.7

Class (ESOL)

Soluble

Log S (Ali)

-1.99

Class (Ali)

Soluble

Log S (SILICOS-IT)

-2.3

Class (SILICOS-IT)

Moderately 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)

-2.23

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)

Corrosive Acute Toxic Irritant Environmental Hazard

Signal

Danger

GHS Hazard Statements

H300+H330 (77.6%): Fatal if swallowed or if inhaled [Danger Acute toxicity, oral; acute toxicity, inhalation] H300 (78.4%): Fatal if swallowed [Danger Acute toxicity, oral] H301 (21.6%): Toxic if swallowed [Danger Acute toxicity, oral] H310+H330 (20.9%): Fatal in contact with skin or if inhaled [Danger Acute toxicity, dermal; acute toxicity, inhalation] H310 (20.9%): Fatal in contact with skin [Danger Acute toxicity, dermal]

Precautionary Statement Codes

P260, P261, P262, P264, P264+P265, P270, P271, P272, P273, P280, P284, P301+P316, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P320, P321, P330, P333+P317, P361+P364, P362+P364, P363, P391, P403+P233, P405, and P501