CAS RN: 13531-48-1
Methyl 3-cyanobenzoate
Product Availability
Choose a grade to view its available package options.
5 package records3 with current stock1 grade group
- Product code: SSC-043506
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: 10g, 5g, 25g, 100g, 500g
- Available purity: ≥98%
- Inventory rows with stock: 3
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 10g | ≥98% | 5 In Stock | Beijing | Inquiry |
| 5g | ≥98% | 3 In Stock | Shenzhen | Inquiry |
| 25g | ≥98% | 2 In Stock | Beijing | Inquiry |
| 100g | ≥98% | 0 Out of Stock | Beijing | Inquiry |
| 500g | ≥98% | 0 Out of Stock | Hong Kong | Inquiry |
13531-48-1 / methyl 3-cyanobenzoate
Basic Information
CAS
13531-48-1
Multi CAS
No
Molecular Formula
C9H7NO2
Molecular Weight
161.160000
Exact Mass
161.047678
SMILES
COC(=O)C1=CC=CC(=C1)C#N
InChI
InChI=1S/C9H7NO2/c1-12-9(11)8-4-2-3-7(5-8)6-10/h2-5H,1H3
InChIKey
XPBHWSMZTSSEJE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
42.5
TPSA
50.09
LogP / Solubility
WLOGP
1.34
MLOGP
1.18
XLogP3
1.8
Consensus LogP
1.44
Log S (ESOL)
-1.99
Class (ESOL)
Soluble
Log S (Ali)
-1.85
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.94
Class (SILICOS-IT)
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)
-2.75
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 (66.7%): Harmful if swallowed [Warning Acute toxicity, oral]
H312 (66.7%): Harmful in contact with skin [Warning Acute toxicity, dermal]
H315 (33.3%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (33.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H332 (66.7%): 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
Applications of CAS 13531-48-1
This compound is commonly used in general chemistry research and laboratory applications. Starshine Chemical supplies CAS 13531-48-1 for R&D and pilot-scale use, with flexible pack sizes and purity grades available.
Storage & Handling
Storage: Keep the container tightly closed in a cool, dry and well-ventilated place. For detailed hazard, storage and transport information, request the SDS (Safety Data Sheet) with your inquiry.
Quotation & Packaging
Prices are confirmed by inquiry. Request a quote for current pricing, minimum order quantity (MOQ) and lead time. The pack sizes listed on this page are reference options; custom pack sizes and bulk quantities are available on request.
Quality & Compliance
Specifications and purity shown on this page are based on batch records. A Certificate of Analysis (COA) is available on request. For research and further manufacturing use only — not for direct human or therapeutic use.
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