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CAS 114897-91-5 4-BROMO-2-FLUOROBENZYL CYANIDE molecular structure lightbox
CAS RN: 114897-91-5

4-BROMO-2-FLUOROBENZYL CYANIDE

  • Product code: SSC-014609
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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, 10g, 25g, 100g
  • Available purity: ≥98%
  • Inventory rows with stock: 1
  • 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 114897-91-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥98% 1 In Stock Beijing Inquiry
5g ≥98% 0 Out of Stock Shanghai Inquiry
10g ≥98% 0 Out of Stock Shanghai Inquiry
25g ≥98% 0 Out of Stock Shanghai Inquiry
100g ≥98% 0 Out of Stock Hong Kong Inquiry

114897-91-5 / 2-(4-bromo-2-fluorophenyl)acetonitrile

2-(2-bromo-4-fluorophenyl)acetonitrile | DTXSID80356577 | RefChem:250434

Standard CAS: 114897-91-5 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
114897-91-5
Multi CAS
Yes
Molecular Formula
C8H5BrFN
Molecular Weight
214.030000
Exact Mass
212.958940
SMILES
C1=CC(=C(C=C1Br)F)CC#N
InChI
InChI=1S/C8H5BrFN/c9-7-2-1-6(3-4-11)8(10)5-7/h1-2,5H,3H2
InChIKey
QLASQEZPJFNZQC-UHFFFAOYSA-N
Synonyms
2-(2-bromo-4-fluorophenyl)acetonitrile DTXSID80356577 RefChem:250434 DTXCID90307636 962-524-4

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
43.42
TPSA
23.79

LogP / Solubility

WLOGP
2.65
MLOGP
2.34
XLogP3
2.4
Consensus LogP
2.46
Log S (ESOL)
-3.18
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.23
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.37
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)
-2.14

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Acute Toxic Irritant
Signal
Danger
GHS Hazard Statements
H301 (33.3%): Toxic if swallowed [Danger Acute toxicity, oral] H302 (66.7%): Harmful if swallowed [Warning Acute toxicity, oral] H311 (33.3%): Toxic in contact with skin [Danger Acute toxicity, dermal] H312 (66.7%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (66.7%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement Codes
P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501

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