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CAS 1036724-55-6 2-BENZYLOXY-1-BROMO-3-FLUOROBENZENE molecular structure lightbox
CAS RN: 1036724-55-6

2-BENZYLOXY-1-BROMO-3-FLUOROBENZENE

  • Product code: SSC-005244
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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: 5g
  • 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 1036724-55-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shenzhen Inquiry

1036724-55-6 / 1-bromo-3-fluoro-2-phenylmethoxybenzene

2-Benzyloxy-1-bromo-3-fluorobenzene | 2-(Benzyloxy)-1-bromo-3-fluorobenzene | MFCD11520674

Standard CAS: 1036724-55-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1036724-55-6
Multi CAS
No
Molecular Formula
C13H10BrFO
Molecular Weight
281.120000
Exact Mass
279.989910
SMILES
C1=CC=C(C=C1)COC2=C(C=CC=C2Br)F
InChI
InChI=1S/C13H10BrFO/c14-11-7-4-8-12(15)13(11)16-9-10-5-2-1-3-6-10/h1-8H,9H2
InChIKey
AVGYMQGMWJDFLU-UHFFFAOYSA-N
Synonyms
2-Benzyloxy-1-bromo-3-fluorobenzene 2-(Benzyloxy)-1-bromo-3-fluorobenzene MFCD11520674 2-benzyloxy-1-bromo-3-fluoro-benzene 1-bromo-3-fluoro-2-phenylmethoxybenzene

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
12
Fraction Csp3
0.08
Rotatable bonds
3
H-bond acceptors
1
Molar refractivity
64.87
TPSA
9.23

LogP / Solubility

WLOGP
4.17
MLOGP
3.68
XLogP3
4.2
Consensus LogP
4.02
Log S (ESOL)
-4.57
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.87
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.31
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.48

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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