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CAS 111010-07-2 5-bromo-4-chloro-2-fluoroaniline molecular structure lightbox
CAS RN: 111010-07-2

5-bromo-4-chloro-2-fluoroaniline

  • Product code: SSC-011914
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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 111010-07-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

111010-07-2 / 5-bromo-4-chloro-2-fluoroaniline

5-Bromo-4-chloro-2-fluoroaniline | Benzenamine, 5-bromo-4-chloro-2-fluoro- | MFCD00274773

Standard CAS: 111010-07-2 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
111010-07-2
Multi CAS
Yes
Molecular Formula
C6H4BrClFN
Molecular Weight
224.460000
Exact Mass
222.919970
SMILES
C1=C(C(=CC(=C1Br)Cl)F)N
InChI
InChI=1S/C6H4BrClFN/c7-3-1-6(10)5(9)2-4(3)8/h1-2H,10H2
InChIKey
FAWFPJSYUUKRCM-UHFFFAOYSA-N
Synonyms
5-Bromo-4-chloro-2-fluoroaniline Benzenamine, 5-bromo-4-chloro-2-fluoro- MFCD00274773 5-Bromo-4-chloro-2-fluorobenzenamine SCHEMBL10718255

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
H-bond acceptors
1
H-bond donors
1
Molar refractivity
43.52
TPSA
26.02

LogP / Solubility

WLOGP
2.82
MLOGP
2.49
XLogP3
2.7
Consensus LogP
2.67
Log S (ESOL)
-3.45
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.44
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.46
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)
-2.08

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
Signal
Warning
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] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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