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CAS 120511-84-4 5-Bromomethyl-α,α,α’,α’-tetramethyl-1,3-benzenediacetonitril molecular structure lightbox
CAS RN: 120511-84-4

5-Bromomethyl-α,α,α’,α’-tetramethyl-1,3-benzenediacetonitril

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250505 100mg In stock Shanghai Inquiry
  • Product code: SSC-021547
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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: 10g
  • 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 120511-84-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
10g ≥95% 0 Out of Stock Shanghai Inquiry

120511-84-4 / 2-[3-(bromomethyl)-5-(2-cyanopropan-2-yl)phenyl]-2-methylpropanenitrile

2,2'-(5-BROMOMETHYL-1,3-PHENYLENE)DI(2-METHYLPROPIONONITRILE) | RefChem:440134 | 601-717-7

Standard CAS: 120511-84-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
120511-84-4
Multi CAS
No
Molecular Formula
C15H17BrN2
Molecular Weight
305.210000
Exact Mass
304.057510
SMILES
CC(C)(C#N)C1=CC(=CC(=C1)CBr)C(C)(C)C#N
InChI
InChI=1S/C15H17BrN2/c1-14(2,9-17)12-5-11(8-16)6-13(7-12)15(3,4)10-18/h5-7H,8H2,1-4H3
InChIKey
IHXHGCDOJLOZML-UHFFFAOYSA-N
Synonyms
2,2'-(5-BROMOMETHYL-1,3-PHENYLENE)DI(2-METHYLPROPIONONITRILE) RefChem:440134 601-717-7 2,2'-(5-(Bromomethyl)-1,3-phenylene)bis(2-methylpropanenitrile) 3,5-bis(2-cyanoprop-2-yl)benzyl bromide

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.47
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
76.35
TPSA
47.58

LogP / Solubility

WLOGP
4.18
MLOGP
3.69
XLogP3
3.7
Consensus LogP
3.86
Log S (ESOL)
-4.42
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.08
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.48
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.61

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (87.5%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (87.5%): Harmful in contact with skin [Warning Acute toxicity, dermal] H332 (87.5%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501

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