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Substance Name: Isophthalic acid
RN: 121-91-5
UNII: X35216H9FJ
InChIKey: QQVIHTHCMHWDBS-UHFFFAOYSA-N
Classification Code
- Skin / Eye Irritant
Molecular Formula
- C8-H6-O4
Molecular Weight
- 166.1314
- All
- Links to Resources
- Names & Synonyms
- Registry Numbers
- Structure Descriptors
- Toxicity
- Physical Properties
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Names and Synonyms
Name of Substance
- Isophthalate
- Isophthalic acid
Synonyms
- 4-09-00-03292 (Beilstein Handbook Reference)
- Acide isophtalique
- Acide isophtalique [French]
- AI3-16107
- Benzene-1,3-dicarboxylic acid
- BRN 1909332
- CCRIS 8899
- EC 204-506-4
- EINECS 204-506-4
- HSDB 2090
- IPA
- Isophthalate
- Isophthalic acid
- Kyselina isoftalova
- Kyselina isoftalova [Czech]
- m-Benzenedicarboxylic acid
- m-Phthalic acid
- NSC 15310
- UNII-X35216H9FJ
Systematic Names
- 1,3-Benzenedicarboxylic acid
- Isophthalic acid
Superlist Name
- Isophthalic acid
Registry Numbers
CAS Registry Number
- 121-91-5
FDA UNII
- X35216H9FJ
Other Registry Numbers
- 2088100-84-7
- 55185-18-7
Related Registry Number
- 10027-33-5 (di-hydrochloride salt)
System Generated Number
- 0000121915
Structure Descriptors
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-NSmiles
OC(=O)Toxicity
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 4200mg/kg (4200mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: EXCITEMENT | Comptes Rendus Hebdomadaires des Seances, Academie des Sciences. Vol. 246, Pg. 851, 1958. |
| rat | LD50 | oral | 10400mg/kg (10400mg/kg) | "Prehled Prumyslove Toxikologie; Organicke Latky," Marhold, J., Prague, Czechoslovakia, Avicenum, 1986Vol. -, Pg. 317, 1986. |
Physical Properties
| Physical Property | Value | Units | Temp (deg C) | Source |
|---|---|---|---|---|
| Melting Point | 347 | deg C | EXP | |
| pKa Dissociation Constant | 3.7 | (none) | EXP | |
| log P (octanol-water) | 1.66 | (none) | EXP | |
| Water Solubility | 130 | mg/L | 25 | EXP |
| Henry's Law Constant | 3.90E-13 | atm-m3/mole | 25 | EST |
| Atmospheric OH Rate Constant | 1.31E-12 | cm3/molecule-sec | 25 | EST |
Physical property data is provided to ChemIDplus by SRC, Inc.