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CAS 1823-91-2 2-Phenylpropionitrile molecular structure lightbox
CAS RN: 1823-91-2

2-Phenylpropionitrile

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5 package records5 with current stock3 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251017 1g In stock Inquiry
Batchno.20260207 25g In stock Inquiry
Batchno.20250525 5g In stock Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250222 1ml / 5ml Confirm by inquiry Shanghai, Shandong Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251120 1g / 5g / 25g / 100g Confirm by inquiry Shanghai Inquiry
  • Product code: SSC-083443
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 5g
  • Available purity: >97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1823-91-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g >97% 0 Out of Stock Shenzhen Inquiry

1823-91-2 / 2-phenylpropanenitrile

Standard CAS: 1823-91-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1823-91-2
Multi CAS
No
Molecular Formula
C9H9N
Molecular Weight
131.170000
Exact Mass
131.073499
SMILES
CC(C#N)C1=CC=CC=C1
InChI
InChI=1S/C9H9N/c1-8(7-10)9-5-3-2-4-6-9/h2-6,8H,1H3
InChIKey
NVAOLENBKNECGF-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
40.47
TPSA
23.79

LogP / Solubility

WLOGP
2.31
MLOGP
2.03
XLogP3
2.1
Consensus LogP
2.15
Log S (ESOL)
-2.49
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.31
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.55
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)
-1.88

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

Safety & Transport

Pictogram(s)
Acute Toxic Irritant
Signal
Danger
GHS Hazard Statements
H301 (10%): Toxic if swallowed [Danger Acute toxicity, oral] H302 (90%): Harmful if swallowed [Warning Acute toxicity, oral] H311 (10%): Toxic in contact with skin [Danger Acute toxicity, dermal] H312 (90%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (96%): 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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