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CAS 17329-20-3 (1-Isocyanoethyl)benzene molecular structure lightbox
CAS RN: 17329-20-3

(1-Isocyanoethyl)benzene

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Batchno.20260504 100mg Out of stock Inquiry
Batchno.20250311 100mg / 500mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS17329-20-3
  • Purity/Analytical Methods: >99.0%
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17329-20-3 / 1-isocyanoethylbenzene

Standard CAS: 17329-20-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
17329-20-3
Multi CAS
No
Molecular Formula
C9H9N
Molecular Weight
131.170000
Exact Mass
131.073499
SMILES
CC(C1=CC=CC=C1)[N+]#[C-]
InChI
InChI=1S/C9H9N/c1-8(10-2)9-6-4-3-5-7-9/h3-8H,1H3
InChIKey
KCCAPMXVCPVFEH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
41.46
TPSA
4.36

LogP / Solubility

WLOGP
2.67
MLOGP
2.34
XLogP3
2
Consensus LogP
2.34
Log S (ESOL)
-2.71
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.56
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.85
Class (SILICOS-IT)
Moderately 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)
-1.63

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
2

Safety & Transport

Pictogram(s)
Acute Toxic Irritant
Signal
Danger
GHS Hazard Statements
H227 (50%): Combustible liquid [Warning Flammable liquids] H301+H311+H331 (50%): Toxic if swallowed, in contact with skin or if inhaled [Danger Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation] H301 (50%): Toxic if swallowed [Danger Acute toxicity, oral] H311 (50%): Toxic in contact with skin [Danger Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement Codes
P210, P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P370+P378, P403, P403+P233, P405, and P501

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