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CAS 886761-65-5 3-CHLORO-2,4-DIFLUOROBENZYLAMINE molecular structure lightbox
CAS RN: 886761-65-5

3-CHLORO-2,4-DIFLUOROBENZYLAMINE

  • Product code: SSC-200113
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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 886761-65-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

886761-65-5 / (3-chloro-2,4-difluorophenyl)methanamine

Standard CAS: 886761-65-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
886761-65-5
Multi CAS
No
Molecular Formula
C7H6ClF2N
Molecular Weight
177.580000
Exact Mass
177.015683
SMILES
C1=CC(=C(C(=C1CN)F)Cl)F
InChI
InChI=1S/C7H6ClF2N/c8-6-5(9)2-1-4(3-11)7(6)10/h1-2H,3,11H2
InChIKey
PIIMDRFSWYVCLQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
39.26
TPSA
26.02

LogP / Solubility

WLOGP
2.08
MLOGP
1.82
XLogP3
1.6
Consensus LogP
1.83
Log S (ESOL)
-2.59
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.52
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.66
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
Signal
Danger
GHS Hazard Statements
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
Precautionary Statement Codes
P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501

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