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CAS 1016788-39-8 2-CHLORO-4-FLUOROPHENYL ISOCYANATE molecular structure lightbox
CAS RN: 1016788-39-8

2-CHLORO-4-FLUOROPHENYL ISOCYANATE

  • Product code: SSC-002569
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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: ≥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 1016788-39-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1016788-39-8 / 2-chloro-4-fluoro-1-isocyanatobenzene

2-chloro-4-fluoro-1-isocyanatobenzene | 2-Chloro-4-fluorophenyl isocyanate | MFCD09946620

Standard CAS: 1016788-39-8 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1016788-39-8
Multi CAS
Yes
Molecular Formula
C7H3ClFNO
Molecular Weight
171.550000
Exact Mass
170.988720
SMILES
C1=CC(=C(C=C1F)Cl)N=C=O
InChI
InChI=1S/C7H3ClFNO/c8-6-3-5(9)1-2-7(6)10-4-11/h1-3H
InChIKey
ABZXFFSLKUIGHE-UHFFFAOYSA-N
Synonyms
2-chloro-4-fluoro-1-isocyanatobenzene 2-Chloro-4-fluorophenyl isocyanate MFCD09946620 SCHEMBL1944267 2-Chloro-4-fluorophenylisocyanate

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
39.19
TPSA
29.43

LogP / Solubility

WLOGP
2.45
MLOGP
2.15
XLogP3
3.5
Consensus LogP
2.7
Log S (ESOL)
-2.78
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.73
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.93
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)
-2.03

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
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin] H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation] H331 (100%): Toxic if inhaled [Danger Acute toxicity, inhalation]
Precautionary Statement Codes
P233, P260, P261, P264, P264+P265, P270, P271, P272, P280, P284, P301+P316, P302+P352, P304+P340, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P333+P317, P342+P316, P362+P364, P403, P403+P233, P405, and P501

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