[email protected]
CAS 114772-34-8 Methyl 2-(p-Tolyl)benzoate molecular structure lightbox
CAS RN: 114772-34-8

Methyl 2-(p-Tolyl)benzoate

Product Availability

Choose a grade to view its available package options.

3 package records3 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250207 25g In stock Inquiry
Batchno.20250106 5g In stock Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250125 25g / 100g / 500g Confirm by inquiry Shanghai Inquiry
  • Product code: SSC-014498
GET A QUOTE
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: 100g
  • Available purity: ＞97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
Request Bulk Quote

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 114772-34-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
100g ＞97% 0 Out of Stock Hong Kong Inquiry

114772-34-8 / methyl 2-(4-methylphenyl)benzoate

[1,1'-Biphenyl]-2-carboxylic acid, 4'-methyl-, methyl ester | (1,1'-Biphenyl)-2-carboxylic acid, 4'-methyl-, methyl ester | RefChem:391051

Standard CAS: 114772-34-8 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
114772-34-8
Multi CAS
Yes
Molecular Formula
C15H14O2
Molecular Weight
226.270000
Exact Mass
226.099380
SMILES
CC1=CC=C(C=C1)C2=CC=CC=C2C(=O)OC
InChI
InChI=1S/C15H14O2/c1-11-7-9-12(10-8-11)13-5-3-4-6-14(13)15(16)17-2/h3-10H,1-2H3
InChIKey
IHNIAWHITVGYJJ-UHFFFAOYSA-N
Synonyms
[1,1'-Biphenyl]-2-carboxylic acid, 4'-methyl-, methyl ester (1,1'-Biphenyl)-2-carboxylic acid, 4'-methyl-, methyl ester RefChem:391051 601-324-0 4'-Methylbiphenyl-2-carboxylic acid methyl ester

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
12
Fraction Csp3
0.13
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
67.95
TPSA
26.3

LogP / Solubility

WLOGP
3.45
MLOGP
3.04
XLogP3
4.4
Consensus LogP
3.63
Log S (ESOL)
-3.81
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.91
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.23
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.65

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

Customers Also Viewed

Get In Touch

Contact Us