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CAS 120511-74-2 5-Methyl-1,3-benzenediacetonitrile molecular structure lightbox
CAS RN: 120511-74-2

5-Methyl-1,3-benzenediacetonitrile

Product Availability

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2 package records1 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20251215 1g Out of stock 8-10 business days Inquiry
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250113 1g In stock Shanghai Inquiry
  • Product code: SSC-021544
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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: ≥95%
  • 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 120511-74-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

120511-74-2 / 2-[3-(cyanomethyl)-5-methylphenyl]acetonitrile

5-Methyl-1,3-benzenediacetonitrile | (3-Cyanomethyl-5-methylphenyl)acetonitrile | RefChem:536803

Standard CAS: 120511-74-2 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
120511-74-2
Multi CAS
Yes
Molecular Formula
C11H10N2
Molecular Weight
170.210000
Exact Mass
170.084398
SMILES
CC1=CC(=CC(=C1)CC#N)CC#N
InChI
InChI=1S/C11H10N2/c1-9-6-10(2-4-12)8-11(7-9)3-5-13/h6-8H,2-3H2,1H3
InChIKey
XJCXEUYJQHPEAE-UHFFFAOYSA-N
Synonyms
5-Methyl-1,3-benzenediacetonitrile (3-Cyanomethyl-5-methylphenyl)acetonitrile RefChem:536803 601-716-1 3,5-Bis(cyanomethyl)toluene

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
49.81
TPSA
47.58

LogP / Solubility

WLOGP
2.13
MLOGP
1.87
XLogP3
1.6
Consensus LogP
1.87
Log S (ESOL)
-2.44
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.49
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.77
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)
-2.25

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 (25%): Toxic if swallowed, in contact with skin or if inhaled [Danger Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation] H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral] H311 (25%): Toxic in contact with skin [Danger Acute toxicity, dermal] H315 (25%): Causes skin irritation [Warning Skin corrosion/irritation] H317 (75%): May cause an allergic skin reaction [Warning Sensitization, Skin]
Precautionary Statement Codes
P261, P262, P264, P264+P265, P270, P271, P272, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P321, P330, P332+P317, P333+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501

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