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CAS 1016234-87-9 4-Bromo-5-fluoro-2-nitrophenol molecular structure lightbox
CAS RN: 1016234-87-9

4-Bromo-5-fluoro-2-nitrophenol

  • Product code: SSC-002453
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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, 10g
  • 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 1016234-87-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shenzhen Inquiry
10g ≥95% 0 Out of Stock Shanghai Inquiry

1016234-87-9 / 4-bromo-5-fluoro-2-nitrophenol

4-Bromo-5-fluoro-2-nitrophenol | DTXSID10716665 | RefChem:290940

Standard CAS: 1016234-87-9 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1016234-87-9
Multi CAS
Yes
Molecular Formula
C6H3BrFNO3
Molecular Weight
235.990000
Exact Mass
234.928030
SMILES
C1=C(C(=CC(=C1Br)F)O)[N+](=O)[O-]
InChI
InChI=1S/C6H3BrFNO3/c7-3-1-5(9(11)12)6(10)2-4(3)8/h1-2,10H
InChIKey
ZMSFGDZCAYKXOE-UHFFFAOYSA-N
Synonyms
4-Bromo-5-fluoro-2-nitrophenol DTXSID10716665 RefChem:290940 DTXCID60667411 800-337-0

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
42.42
TPSA
63.37

LogP / Solubility

WLOGP
2.2
MLOGP
1.94
XLogP3
2.7
Consensus LogP
2.28
Log S (ESOL)
-2.99
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.09
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.14
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)
-2.6

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)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H318 (33.3%): Causes serious eye damage [Danger Serious eye damage/eye irritation] H319 (66.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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