|
|
|
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
* denotes mobile formatted website
Links to Resources
NLM Resources (File Locators)
Regulatory Agencies (Superlist Locators)
Other Resources (Internet Locators)
Search for this InChIKey on the Web
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
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
c1cc(cc(c1)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.