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CAS 19078-72-9 ALPHA-BROMOPHENYLACETYL CHLORIDE molecular structure lightbox
CAS RN: 19078-72-9

ALPHA-BROMOPHENYLACETYL CHLORIDE

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260428 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS19078-72-9
  • Purity/Analytical Methods: >99.0%
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19078-72-9 / 2-bromo-2-phenylacetyl chloride

Standard CAS: 19078-72-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
19078-72-9
Multi CAS
No
Molecular Formula
C8H6BrClO
Molecular Weight
233.490000
Exact Mass
231.929060
SMILES
C1=CC=C(C=C1)C(C(=O)Cl)Br
InChI
InChI=1S/C8H6BrClO/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7H
InChIKey
UDEJUBDPPQVWEX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
48.97
TPSA
17.07

LogP / Solubility

WLOGP
2.89
MLOGP
2.55
XLogP3
3.3
Consensus LogP
2.91
Log S (ESOL)
-3.38
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.56
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.81
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)
-2.09

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
2

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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