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CAS 1195-98-8 2-Methyl-2-phenylpropanenitrile molecular structure lightbox
CAS RN: 1195-98-8

2-Methyl-2-phenylpropanenitrile

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20251014 1g / 5g / 25g Confirm by inquiry Shanghai 5-7 business days Inquiry
  • Product code: SSC-020046
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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 1195-98-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >97% 3 In Stock Shenzhen Inquiry
0.25g >97% 3 In Stock Hong Kong Inquiry
1g >97% 3 In Stock Shanghai Inquiry
5g >97% 3 In Stock Shenzhen Inquiry
10g >97% 2 In Stock Beijing Inquiry
25g >97% 2 In Stock Shenzhen Inquiry

1195-98-8 / 2-methyl-2-phenylpropanenitrile

2-methyl-2-phenylpropanenitrile | DTXSID80383929 | RefChem:475193

Standard CAS: 1195-98-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1195-98-8
Multi CAS
No
Molecular Formula
C10H11N
Molecular Weight
145.200000
Exact Mass
145.089149
SMILES
CC(C)(C#N)C1=CC=CC=C1
InChI
InChI=1S/C10H11N/c1-10(2,8-11)9-6-4-3-5-7-9/h3-7H,1-2H3
InChIKey
PGQTYXFMSZUGOW-UHFFFAOYSA-N
Synonyms
2-methyl-2-phenylpropanenitrile DTXSID80383929 RefChem:475193 DTXCID00334953 601-624-1

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
45.08
TPSA
23.79

LogP / Solubility

WLOGP
2.49
MLOGP
2.18
XLogP3
2.5
Consensus LogP
2.39
Log S (ESOL)
-2.65
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.55
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.79
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)
-1.84

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 (100%): Toxic if swallowed [Danger Acute toxicity, oral] H311 (100%): Toxic in contact with skin [Danger Acute toxicity, dermal] H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H331 (100%): Toxic if inhaled [Danger Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501

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