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CAS 13531-48-1 Methyl 3-cyanobenzoate molecular structure lightbox
CAS RN: 13531-48-1

Methyl 3-cyanobenzoate

Product Availability

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5 package records3 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20260525 100g Out of stock Inquiry
Batchno.20250404 1g In stock Inquiry
Batchno.20260424 25g In stock Inquiry
Batchno.20260517 500g Out of stock Inquiry
Batchno.20251112 5g In stock Inquiry
  • Product code: SSC-043506
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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: 10g, 5g, 25g, 100g, 500g
  • Available purity: ≥98%
  • Inventory rows with stock: 3
  • 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 13531-48-1
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

Standard CAS: 13531-48-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

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

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