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CAS 118449-57-3 3-(4-BROMOPHENOXY)PROPANENITRILE molecular structure lightbox
CAS RN: 118449-57-3

3-(4-BROMOPHENOXY)PROPANENITRILE

  • Product code: SSC-018215
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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: 1g, 5g, 0.1g, 0.25g
  • Available purity: ≥97%
  • Inventory rows with stock: 3
  • 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 118449-57-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥97% 5 In Stock Hong Kong Inquiry
5g ≥97% 5 In Stock Shenzhen Inquiry
0.1g ≥97% 1 In Stock Shenzhen Inquiry
0.25g ≥97% 0 Out of Stock Shenzhen Inquiry

118449-57-3 / 3-(4-bromophenoxy)propanenitrile

3-(4-bromophenoxy)propanenitrile | MFCD00634314 | Propanenitrile, 3-(4-bromophenoxy)-

Standard CAS: 118449-57-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
118449-57-3
Multi CAS
No
Molecular Formula
C9H8BrNO
Molecular Weight
226.070000
Exact Mass
224.978930
SMILES
C1=CC(=CC=C1OCCC#N)Br
InChI
InChI=1S/C9H8BrNO/c10-8-2-4-9(5-3-8)12-7-1-6-11/h2-5H,1,7H2
InChIKey
JXVPKJBXTXXLPN-UHFFFAOYSA-N
Synonyms
3-(4-bromophenoxy)propanenitrile MFCD00634314 Propanenitrile, 3-(4-bromophenoxy)- SCHEMBL3237551 DTXSID60427274

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
49.87
TPSA
33.02

LogP / Solubility

WLOGP
2.74
MLOGP
2.42
XLogP3
2.3
Consensus LogP
2.49
Log S (ESOL)
-3.14
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.39
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.76
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)
-2.15

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
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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