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CAS 104097-35-0 (Naphthalen-2-yloxy)-acetonitrile molecular structure lightbox
CAS RN: 104097-35-0

(Naphthalen-2-yloxy)-acetonitrile

  • Product code: SSC-005864
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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: 0.1g, 0.25g, 1g, 5g, 10g, 25g
  • Available purity: ≥97%
  • 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 104097-35-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥97% 5 In Stock Hong Kong Inquiry
0.25g ≥97% 5 In Stock Hong Kong Inquiry
1g ≥97% 5 In Stock Beijing Inquiry
5g ≥97% 5 In Stock Shanghai Inquiry
10g ≥97% 5 In Stock Beijing Inquiry
25g ≥97% 5 In Stock Beijing Inquiry

104097-35-0 / 2-naphthalen-2-yloxyacetonitrile

2-(naphthalen-2-yloxy)acetonitrile | DTXSID50364442 | RefChem:254444

Standard CAS: 104097-35-0 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
104097-35-0
Multi CAS
Yes
Molecular Formula
C12H9NO
Molecular Weight
183.210000
Exact Mass
183.068414
SMILES
C1=CC=C2C=C(C=CC2=C1)OCC#N
InChI
InChI=1S/C12H9NO/c13-7-8-14-12-6-5-10-3-1-2-4-11(10)9-12/h1-6,9H,8H2
InChIKey
YVRXIVWRURPCRV-UHFFFAOYSA-N
Synonyms
2-(naphthalen-2-yloxy)acetonitrile DTXSID50364442 RefChem:254444 DTXCID40315488 (2-naphthyloxy)acetonitrile

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
10
Fraction Csp3
0.08
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
55.06
TPSA
33.02

LogP / Solubility

WLOGP
2.74
MLOGP
2.41
XLogP3
3.3
Consensus LogP
2.82
Log S (ESOL)
-3.1
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.04
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
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.89

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)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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