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CAS 190774-47-1 4-BROMO-2-CHLOROPHENYL ISOCYANATE molecular structure lightbox
CAS RN: 190774-47-1

4-BROMO-2-CHLOROPHENYL ISOCYANATE

  • Product code: SSC-089292
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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 190774-47-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

190774-47-1 / 4-bromo-2-chloro-1-isocyanatobenzene

Standard CAS: 190774-47-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
190774-47-1
Multi CAS
No
Molecular Formula
C7H3BrClNO
Molecular Weight
232.460000
Exact Mass
230.908650
SMILES
C1=CC(=C(C=C1Br)Cl)N=C=O
InChI
InChI=1S/C7H3BrClNO/c8-5-1-2-7(10-4-11)6(9)3-5/h1-3H
InChIKey
QWWBEOZNMPWYQR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
46.93
TPSA
29.43

LogP / Solubility

WLOGP
3.07
MLOGP
2.71
XLogP3
4
Consensus LogP
3.26
Log S (ESOL)
-3.55
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.68
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.84
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)
-1.96

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant Health Hazard Environmental Hazard
Signal
Danger
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H317 (97.6%): May cause an allergic skin reaction [Warning Sensitization, Skin] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H334 (97.6%): May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory]
Precautionary Statement Codes
P233, P260, P261, P264, P264+P265, P270, P271, P272, P273, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P342+P316, P362+P364, P391, P403, P403+P233, P405, and P501

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