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CAS 18791-02-1 2,3-Dibromopropionyl Chloride molecular structure lightbox
CAS RN: 18791-02-1

2,3-Dibromopropionyl Chloride

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4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250212 100g In stock Shanghai, Shenzhen, Tianjin, Chengdu Inquiry
Batchno.20250712 25g In stock Shanghai Inquiry
Batchno.20250526 500g In stock Shenzhen, Tianjin Inquiry
Batchno.20260509 5g In stock Shanghai, Shenzhen, Chengdu Inquiry
  • Product code: ICTD3288
  • Purity/Analytical Methods: >98.0%(T)
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18791-02-1 / 2,3-dibromopropanoyl chloride

Standard CAS: 18791-02-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
18791-02-1
Multi CAS
No
Molecular Formula
C3H3Br2ClO
Molecular Weight
250.310000
Exact Mass
249.821870
SMILES
C(C(C(=O)Cl)Br)Br
InChI
InChI=1S/C3H3Br2ClO/c4-1-2(5)3(6)7/h2H,1H2
InChIKey
HWKWYDXHMQQDQJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
7
Fraction Csp3
0.67
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
37.37
TPSA
17.07

LogP / Solubility

WLOGP
1.91
MLOGP
1.69
XLogP3
2.4
Consensus LogP
2
Log S (ESOL)
-2.46
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.99
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.11
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)
-2.89

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2

Safety & Transport

Pictogram(s)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H302 (97.9%): Harmful if swallowed [Warning Acute toxicity, oral] H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation] H335 (87.2%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P260, P261, P264, P270, P271, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P319, P321, P330, P363, P403+P233, P405, and P501

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