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CAS 2116-36-1 4-BROMODIPHENYLMETHANE molecular structure lightbox
CAS RN: 2116-36-1

4-BROMODIPHENYLMETHANE

  • Product code: SSC-101075
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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
  • 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 2116-36-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

2116-36-1 / 1-benzyl-4-bromobenzene

Standard CAS: 2116-36-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2116-36-1
Multi CAS
No
Molecular Formula
C13H11Br
Molecular Weight
247.130000
Exact Mass
246.004410
SMILES
C1=CC=C(C=C1)CC2=CC=C(C=C2)Br
InChI
InChI=1S/C13H11Br/c14-13-8-6-12(7-9-13)10-11-4-2-1-3-5-11/h1-9H,10H2
InChIKey
NNEOYCMCJMLRSD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
12
Fraction Csp3
0.08
Rotatable bonds
2
Molar refractivity
63.39
TPSA
0.0000

LogP / Solubility

WLOGP
4.04
MLOGP
3.56
XLogP3
4.8
Consensus LogP
4.13
Log S (ESOL)
-4.42
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.5
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.86
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.36

Drug-likeness / Medicinal Chemistry

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

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