CAS RN: 121-91-5
Isophthalic Acid
Product Availability
Choose a grade to view its available package options.
14 package records14 with current stock3 grade groups
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250414 | 100g | In stock | Shanghai, Shandong, Chongqing, Hebei | Inquiry |
| Batchno.20260314 | 100g | In stock | Shanghai, Shenzhen, Tianjin | Inquiry |
| Batchno.20250205 | 10kg | In stock | Shanghai | Inquiry |
| Batchno.20250107 | 1kg | In stock | Shanghai, Tianjin, Wuhan | Inquiry |
| Batchno.20250126 | 2.5kg | In stock | Shanghai, Guangdong | Inquiry |
| Batchno.20251022 | 500g | In stock | Shanghai, Shandong, Guangdong, Chongqing, Hebei | Inquiry |
| Batchno.20260622 | 500g | In stock | Shanghai, Shenzhen, Tianjin | Inquiry |
| Batchno.20250702 | 5kg | In stock | Shanghai | Inquiry |
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250426 | 25g | In stock | Shanghai, Shandong, Guangdong, Hebei | Inquiry |
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250206 | 100g | In stock | Shanghai, Shandong, Guangdong, Chongqing, Hebei | Inquiry |
| Batchno.20251002 | 1kg | In stock | Shanghai, Shandong, Chongqing, Hebei | Inquiry |
| Batchno.20260606 | 25kg | In stock | Shanghai | Inquiry |
| Batchno.20260514 | 500g | In stock | Shanghai, Shandong, Guangdong, Chongqing | Inquiry |
| Batchno.20250516 | 5kg | In stock | Shanghai, Shandong, Hebei | Inquiry |
- Product code: SSC-022355
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: 100g, 500g, 1000g
- Available purity: ≥99%
- Inventory rows with stock: 4
- 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 |
|---|---|---|---|---|
| 100g | -- | 5 In Stock | Hong Kong | Inquiry |
| 100g | ≥99% | 5 In Stock | Beijing | Inquiry |
| 500g | -- | 5 In Stock | Hong Kong | Inquiry |
| 500g | ≥99% | 5 In Stock | Hong Kong | Inquiry |
| 1000g | -- | 0 Out of Stock | Shanghai | Inquiry |
| 1000g | ≥99% | 0 Out of Stock | Hong Kong | Inquiry |
121-91-5 / benzene-1,3-dicarboxylic acid
ISOPHTHALIC ACID | Benzene-1,3-dicarboxylic acid | 1,3-Benzenedicarboxylic acid
Basic Information
CAS
121-91-5
Multi CAS
Yes
Molecular Formula
C8H6O4
Molecular Weight
166.130000
Exact Mass
166.026609
SMILES
C1=CC(=CC(=C1)C(=O)O)C(=O)O
InChI
InChI=1S/C8H6O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)(H,11,12)
InChIKey
QQVIHTHCMHWDBS-UHFFFAOYSA-N
Synonyms
ISOPHTHALIC ACID
Benzene-1,3-dicarboxylic acid
1,3-Benzenedicarboxylic acid
m-Phthalic acid
m-Benzenedicarboxylic acid
Physical Properties
Melting Point
653 °F (USCG, 1999)
347 °C
Triple point temperature and pressure = 619.15 K (estimated to be equal to the melting point), 2.8020X10+3 Pa
Melting point = 619.15 K (determined in sealed tube)
345-348 °C
Boiling Point
Sublimes
Boiling point = 753.00 K (Based on predicted value for phthalic acid by Meissner's method with a suitable adjustment for isomerism based on similar compound relationships.)
Density
1.54 at 77 °F (USCG, 1999) - Denser than water; will sink
1.53 at 4 °C
Density = 9.0710 kmol/cu m at 20 °C
Relative density (water = 1): 1.54
Physical Description
Isophthalic acid is a white solid with a slight unpleasant odor. Sinks in water. (USCG, 1999)
Other Solid; Dry Powder; Liquid; Pellets or Large Crystals
Colorless solid; [Hawley] Sublimes without decomposition; [Merck Index] Melting point = 347 deg C; [HSDB] Faintly beige powder;
COLOURLESS CRYSTALLINE POWDER.
Appearance
Crystalline powder
Colorless crystals
Needles from water or alcohol
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
1.7
Consensus LogP
1.24
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
Safety & Transport
GHS Hazard Statements
Not Classified
Reported as not meeting GHS hazard criteria by 614 of 675 companies (only 9% companies provided GHS information). For more detailed information, please visit ECHA C&L website.
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