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CAS 98-73-7 4-tert-Butylbenzoic Acid molecular structure lightbox
CAS RN: 98-73-7

4-tert-Butylbenzoic Acid

  • Product code: SSC-212460
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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: 500g
  • Available purity: >97%
  • 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 98-73-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
500g >97% 0 Out of Stock Shenzhen Inquiry

98-73-7 / 4-tert-butylbenzoic acid

Standard CAS: 98-73-7 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
98-73-7
Multi CAS
Yes
Molecular Formula
C11H14O2
Molecular Weight
178.230000
Exact Mass
178.099380
InChI
InChI=1S/C11H14O2/c1-11(2,3)9-6-4-8(5-7-9)10(12)13/h4-7H,1-3H3,(H,12,13)
InChIKey
KDVYCTOWXSLNNI-UHFFFAOYSA-N

Physical Properties

Melting Point
164.5-165.5 °C
Physical Description
Dry Powder; Other Solid; Dry Powder, Pellets or Large Crystals; Pellets or Large Crystals Colorless or white solid; [CHEMINFO] Beige chips or powder
Appearance
NEEDLES FROM DILUTE ALCOHOL
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
52.1
TPSA
37.3

LogP / Solubility

WLOGP
2.68
MLOGP
2.36
XLogP3
3.9
Consensus LogP
2.98
Log S (ESOL)
-2.91
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.96
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.16
Class (SILICOS-IT)
Poorly 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)
-1.9

Drug-likeness / Medicinal Chemistry

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

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