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CAS 114855-35-5 1-BROMO-3-(PROP-2-YN-1-YLOXY)BENZENE(WXC08380) molecular structure lightbox
CAS RN: 114855-35-5

1-BROMO-3-(PROP-2-YN-1-YLOXY)BENZENE(WXC08380)

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251027 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: SSC-014569
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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: ＞97%
  • 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 114855-35-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

114855-35-5 / 1-bromo-3-prop-2-ynoxybenzene

1-bromo-3-(prop-2-yn-1-yloxy)benzene | MFCD09928819 | 1-bromo-3-prop-2-ynoxybenzene

Standard CAS: 114855-35-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
114855-35-5
Multi CAS
No
Molecular Formula
C9H7BrO
Molecular Weight
211.050000
Exact Mass
209.968030
SMILES
C#CCOC1=CC(=CC=C1)Br
InChI
InChI=1S/C9H7BrO/c1-2-6-11-9-5-3-4-8(10)7-9/h1,3-5,7H,6H2
InChIKey
NWOMEMWJZOKRQR-UHFFFAOYSA-N
Synonyms
1-bromo-3-(prop-2-yn-1-yloxy)benzene MFCD09928819 1-bromo-3-prop-2-ynoxybenzene 1-BROMO-3-(PROP-2-YN-1-YLOXY)BENZENE(WXC08380) 1-Bromo-3-prop-2-ynoxy-benzene

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
48.47
TPSA
9.23

LogP / Solubility

WLOGP
2.46
MLOGP
2.17
XLogP3
2.7
Consensus LogP
2.44
Log S (ESOL)
-2.97
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.07
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.31
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)
-2.26

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)
Acute Toxic
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P316, P321, P330, P405, and P501

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