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CAS 1222556-61-7 2-(Bromomethyl)benzal fluoride, 1-(Bromomethyl)-2-(difluoromethyl)benzene molecular structure lightbox
CAS RN: 1222556-61-7

2-(Bromomethyl)benzal fluoride, 1-(Bromomethyl)-2-(difluoromethyl)benzene

  • Product code: SSC-025235
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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 1222556-61-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1222556-61-7 / 1-(bromomethyl)-2-(difluoromethyl)benzene

Standard CAS: 1222556-61-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1222556-61-7
Multi CAS
No
Molecular Formula
C8H7BrF2
Molecular Weight
221.040000
Exact Mass
219.969920
SMILES
C1=CC=C(C(=C1)CBr)C(F)F
InChI
InChI=1S/C8H7BrF2/c9-5-6-3-1-2-4-7(6)8(10)11/h1-4,8H,5H2
InChIKey
FWLGQGRZCBWBJT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
44.03
TPSA
0.0000

LogP / Solubility

WLOGP
3.52
MLOGP
3.1
XLogP3
3.1
Consensus LogP
3.24
Log S (ESOL)
-3.7
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.91
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.26
Class (SILICOS-IT)
Slightly 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)
-1.57

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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