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CAS 54514-30-6 o-Butoxybromobenzene molecular structure lightbox
CAS RN: 54514-30-6

o-Butoxybromobenzene

  • Product code: SSC-162205
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 5g, 10g, 1g
  • Available purity: ≥97%
  • Inventory rows with stock: 5
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 54514-30-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥97% 3 In Stock Shenzhen Inquiry
0.25g ≥97% 3 In Stock Hong Kong Inquiry
5g ≥97% 3 In Stock Beijing Inquiry
10g ≥97% 3 In Stock Shanghai Inquiry
1g ≥97% 2 In Stock Shanghai Inquiry

54514-30-6 / 1-bromo-2-butoxybenzene

Standard CAS: 54514-30-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
54514-30-6
Multi CAS
No
Molecular Formula
C10H13BrO
Molecular Weight
229.110000
Exact Mass
228.014980
SMILES
CCCCOC1=CC=CC=C1Br
InChI
InChI=1S/C10H13BrO/c1-2-3-8-12-10-7-5-4-6-9(10)11/h4-7H,2-3,8H2,1H3
InChIKey
HFEFLNNDSLOUEM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
4
H-bond acceptors
1
Molar refractivity
54.55
TPSA
9.23

LogP / Solubility

WLOGP
3.63
MLOGP
3.2
XLogP3
4.1
Consensus LogP
3.64
Log S (ESOL)
-3.65
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.06
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.64
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)
-1.54

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)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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