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Substance Name: 3-Toluic acid
RN: 99-04-7
UNII: 1UA7K8EEXT
InChIKey: GPSDUZXPYCFOSQ-UHFFFAOYSA-N
Classification Code
- Drug / Therapeutic Agent
Molecular Formula
- C8-H8-O2
Molecular Weight
- 136.1492
- All
- Links to Resources
- Names & Synonyms
- Registry Numbers
- Structure Descriptors
- Toxicity
- Physical Properties
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Names and Synonyms
Name of Substance
- 3-Toluic acid
Synonyms
- 3-Methylbenzoic acid
- 4-27-00-07537 (Beilstein Handbook Reference)
- AI3-15626
- beta-Methylbenzoic acid
- BRN 0970526
- EINECS 202-723-9
- m-Methylbenzoic acid
- m-Toluic acid
- m-Toluylic acid
- meta-Toluic acid
- NSC 2214
- UNII-1UA7K8EEXT
Systematic Names
- Benzoic acid, 3-methyl-
- m-Toluic acid
Superlist Name
- m-Toluic acid
Registry Numbers
CAS Registry Number
- 99-04-7
FDA UNII
- 1UA7K8EEXT
Related Registry Numbers
- 68092-45-5 (cadmium salt)
- 68092-46-6 (zinc salt)
- 68092-47-7 (barium salt)
System Generated Number
- 0000099047
Structure Descriptors
InChI
1S/C8H8O2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3,(H,9,10)InChIKey
GPSDUZXPYCFOSQ-UHFFFAOYSA-NSmiles
Cc1cccc(c1)Toxicity
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 562mg/kg (562mg/kg) | BEHAVIORAL: REGIDITY BEHAVIORAL: MUSCLE CONTRACTION OR SPASTICITY) | Journal of Medicinal Chemistry. Vol. 11, Pg. 1020, 1968. |
| mouse | LD50 | oral | 1630mg/kg (1630mg/kg) | BEHAVIORAL: MUSCLE WEAKNESS LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION GASTROINTESTINAL: NAUSEA OR VOMITING | Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 18(7), Pg. 57, 1974. |
| rat | LD | oral | > 5gm/kg (5000mg/kg) | BEHAVIORAL: EXCITEMENT GASTROINTESTINAL: NAUSEA OR VOMITING | Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 18(7), Pg. 57, 1974. |
Physical Properties
| Physical Property | Value | Units | Temp (deg C) | Source |
|---|---|---|---|---|
| Melting Point | 108.7 | deg C | EXP | |
| pKa Dissociation Constant | 4.27 | (none) | 25 | EXP |
| log P (octanol-water) | 2.37 | (none) | EXP | |
| Water Solubility | 980 | mg/L | 25 | EXP |
| Henry's Law Constant | 1.20E-07 | atm-m3/mole | 25 | EST |
| Atmospheric OH Rate Constant | 2.04E-12 | cm3/molecule-sec | 25 | EST |
Physical property data is provided to ChemIDplus by SRC, Inc.