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CAS 590-17-0 Bromoacetonitrile molecular structure lightbox
CAS RN: 590-17-0

Bromoacetonitrile

  • Product code: SSC-167362
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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: 5g, 10g, 25g, 100g, 500g, 1000g
  • Available purity: >98%
  • Inventory rows with stock: 6
  • 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 590-17-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g >98% 5 In Stock Shanghai Inquiry
10g >98% 5 In Stock Shenzhen Inquiry
25g >98% 5 In Stock Beijing Inquiry
100g >98% 5 In Stock Shenzhen Inquiry
500g >98% 5 In Stock Hong Kong Inquiry
1000g >98% 5 In Stock Beijing Inquiry

590-17-0 / 2-bromoacetonitrile

Standard CAS: 590-17-0 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
590-17-0
Multi CAS
No
Molecular Formula
BC2H2Rn
Molecular Weight
119.950000
Exact Mass
118.937060
InChI
InChI=1S/C2H2BrN/c3-1-2-4/h1H2
InChIKey
REXUYBKPWIPONM-UHFFFAOYSA-N

Physical Properties

Boiling Point
302 to 304 °F at 752 mmHg (NTP, 1992) 150-151 °C at 752.0 mm Hg
Density
1.722 (NTP, 1992) - Denser than water; will sink 1.722
Physical Description
Bromoacetonitrile is a pale yellow to light amber liquid. (NTP, 1992) Pale yellow to light amber liquid; [CAMEO] Yellow, oily liquid
Appearance
Pale yellow to light amber liquid
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
4
Fraction Csp3
0.5
H-bond acceptors
1
Molar refractivity
19.41
TPSA
23.79

LogP / Solubility

WLOGP
0.9
MLOGP
0.79
XLogP3
0.8
Consensus LogP
0.83
Log S (ESOL)
-1.15
Class (ESOL)
Soluble
Log S (Ali)
-1.2
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.19
Class (SILICOS-IT)
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)
-2.81

Drug-likeness / Medicinal Chemistry

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

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