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CAS 19472-74-3 2-Bromobenzyl Cyanide molecular structure lightbox
CAS RN: 19472-74-3

2-Bromobenzyl Cyanide

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3 package records2 with current stock1 grade group
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Batchno.20260302 100g In stock Inquiry
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  • Product code: ICTB1928
  • Purity/Analytical Methods: >98.0%(GC)
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19472-74-3 / 2-(2-bromophenyl)acetonitrile

Standard CAS: 19472-74-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
19472-74-3
Multi CAS
No
Molecular Formula
C8H6BrN
Molecular Weight
196.040000
Exact Mass
194.968360
SMILES
C1=CC=C(C(=C1)CC#N)Br
InChI
InChI=1S/C8H6BrN/c9-8-4-2-1-3-7(8)5-6-10/h1-4H,5H2
InChIKey
BVCOJESIQPNOIF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
43.46
TPSA
23.79

LogP / Solubility

WLOGP
2.52
MLOGP
2.21
XLogP3
2.3
Consensus LogP
2.34
Log S (ESOL)
-3.02
Class (ESOL)
Poorly soluble
Log S (Ali)
-2.98
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.14
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)
-2.13

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Acute Toxic Irritant
Signal
Danger
GHS Hazard Statements
H301+H311+H331 (10.9%): Toxic if swallowed, in contact with skin or if inhaled [Danger Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation] H301 (18.2%): Toxic if swallowed [Danger Acute toxicity, oral] H302 (81.8%): Harmful if swallowed [Warning Acute toxicity, oral] H311 (18.2%): Toxic in contact with skin [Danger Acute toxicity, dermal] H312 (81.8%): Harmful in contact with skin [Warning Acute toxicity, dermal]
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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