CAS RN: 88-99-3
Phthalic Acid
Product Availability
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2 package records2 with current stock1 grade group
- Product code: SSC-198431
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, 500g, 1000g
- Available purity: ＞97%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
88-99-3 / phthalic acid
Basic Information
CAS
88-99-3
Multi CAS
Yes
Molecular Formula
C8H6O4
Molecular Weight
166.130000
Exact Mass
166.026609
InChI
InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)
InChIKey
XNGIFLGASWRNHJ-UHFFFAOYSA-N
Physical Properties
Melting Point
410 to 412 °F (decomposes) (NTP, 1992)
Decomposes at 230 °C
Melting point: ca. 210 °C, converted into phthalic anhydride with the elimination of water.
Triple point temperature and pressure = 464.15 K (estimated to be equal to the melting point), 7.8183X10+3 Pa
Melting point = 464.15 K (determined in a sealed tube)
Boiling Point
Decomposes (NTP, 1992)
Decomposes
Boiling point = 598.00 K (Based on predicted value for phthalic acid by Meissner's method with a suitable adjustment for isomerism based on similar compound relationships.)
decomposes
Density
1.593 at 68 °F (NTP, 1992) - Denser than water; will sink
1.593 g/cu cm at 15 °C
Density/specific gravity: 9.4864 kmol/cu m @ 20 °C
Relative density (water = 1): 1.6
1.593
Physical Description
Phthalic acid appears as white crystals or fine white powder. (NTP, 1992)
Colorless solid; [Hawley] Colorless or white solid; [CHEMINFO] White crystalline solid;
Solid
CRYSTALLINE POWDER.
White crystals or a fine white powder.
Appearance
Colorless crystals
Plates from water
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
40.36
TPSA
74.6
LogP / Solubility
WLOGP
1.08
MLOGP
0.95
XLogP3
0.7
Consensus LogP
0.91
Log S (ESOL)
-1.79
Class (ESOL)
Soluble
Log S (Ali)
-1.7
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.88
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)
-2.96
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
