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CAS 1539-20-4 2,3-DIMETHYLPHENYL ISOTHIOCYANATE molecular structure lightbox
CAS RN: 1539-20-4

2,3-DIMETHYLPHENYL ISOTHIOCYANATE

  • Product code: SSC-063289
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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: 1g
  • Available purity: ≥97%
  • 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 1539-20-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥97% 0 Out of Stock Shenzhen Inquiry

1539-20-4 / 1-isothiocyanato-2,3-dimethylbenzene

Standard CAS: 1539-20-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1539-20-4
Multi CAS
No
Molecular Formula
C9H9NS
Molecular Weight
163.240000
Exact Mass
163.045570
SMILES
CC1=C(C(=CC=C1)N=C=S)C
InChI
InChI=1S/C9H9NS/c1-7-4-3-5-9(8(7)2)10-6-11/h3-5H,1-2H3
InChIKey
VASTZUGVKHOFPE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
50.6
TPSA
12.36

LogP / Solubility

WLOGP
3.04
MLOGP
2.67
XLogP3
4.1
Consensus LogP
3.27
Log S (ESOL)
-3.1
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.09
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.36
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.56

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Corrosive Irritant Health Hazard
Signal
Danger
GHS Hazard Statements
H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (50%): Harmful in contact with skin [Warning Acute toxicity, dermal] H314 (50%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation] H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P233, P260, P261, P264, P264+P265, P270, P271, P280, P284, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P342+P316, P362+P364, P363, P403, P403+P233, P405, and P501

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