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CAS 118745-63-4 2-FLUORO-4-METHYLBENZYL BROMIDE molecular structure lightbox
CAS RN: 118745-63-4

2-FLUORO-4-METHYLBENZYL BROMIDE

  • Product code: SSC-018696
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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 118745-63-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

118745-63-4 / 1-(bromomethyl)-2-fluoro-4-methylbenzene

2-Fluoro-4-methylbenzyl bromide | DTXSID70380962 | RefChem:260946

Standard CAS: 118745-63-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
118745-63-4
Multi CAS
No
Molecular Formula
C8H8BrF
Molecular Weight
203.050000
Exact Mass
201.979340
SMILES
CC1=CC(=C(C=C1)CBr)F
InChI
InChI=1S/C8H8BrF/c1-6-2-3-7(5-9)8(10)4-6/h2-4H,5H2,1H3
InChIKey
SSDOQXRIONFILC-UHFFFAOYSA-N
Synonyms
2-Fluoro-4-methylbenzyl bromide DTXSID70380962 RefChem:260946 DTXCID00331987 1-(bromomethyl)-2-fluoro-4-methylbenzene

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
43.77
TPSA
0.0000

LogP / Solubility

WLOGP
3.03
MLOGP
2.67
XLogP3
2.9
Consensus LogP
2.87
Log S (ESOL)
-3.39
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.41
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.61
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)
-1.81

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
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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