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CAS 16024-82-1 Methyl 2-Isothiocyanatobenzoate molecular structure lightbox
CAS RN: 16024-82-1

Methyl 2-Isothiocyanatobenzoate

  • Product code: SSC-068231
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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: ＞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 16024-82-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Hong Kong Inquiry

16024-82-1 / methyl 2-isothiocyanatobenzoate

Standard CAS: 16024-82-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
16024-82-1
Multi CAS
No
Molecular Formula
C9H7NO2S
Molecular Weight
193.220000
Exact Mass
193.019750
SMILES
COC(=O)C1=CC=CC=C1N=C=S
InChI
InChI=1S/C9H7NO2S/c1-12-9(11)7-4-2-3-5-8(7)10-6-13/h2-5H,1H3
InChIKey
UNXVHBOJSCWVCD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
52.47
TPSA
38.66

LogP / Solubility

WLOGP
2.21
MLOGP
1.94
XLogP3
3.2
Consensus LogP
2.45
Log S (ESOL)
-2.64
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.74
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.99
Class (SILICOS-IT)
Moderately 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)
-2.33

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 Acute Toxic Irritant Health Hazard
Signal
Danger
GHS Hazard Statements
H302 (85.7%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (71.4%): Harmful in contact with skin [Warning Acute toxicity, dermal] H314 (71.4%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation] H315 (28.6%): Causes skin irritation [Warning Skin corrosion/irritation] H317 (14.3%): May cause an allergic skin reaction [Warning Sensitization, Skin]
Precautionary Statement Codes
P233, P260, P261, P264, P264+P265, P270, P271, P272, 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, P333+P317, P337+P317, P342+P316, P362+P364, P363, P403, P403+P233, P405, and P501

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