3-Cyanobenzoic acid
Synonym(s):Isophthalic acid mononitrile
- CAS NO.：1877-72-1
- Empirical Formula: C8H5NO2
- Molecular Weight: 147.13
- MDL number: MFCD00002486
- EINECS: 217-511-1
- SAFETY DATA SHEET (SDS)
- Update Date: 2025-09-18 19:10:02
What is 3-Cyanobenzoic acid?
Chemical properties
White Powder
The Uses of 3-Cyanobenzoic acid
3-Cyanobenzoic acid was used in the preparation of new Co(II)-doped Zn(II)-tetrazole-benzoate coordination polymers via in situ [2+3] cycloaddition reactions with NaN3 in the presence of Zn(II) and/or Co(II) salts under hydrothermal conditions. It was also used in the synthesis of three-dimensional coordination polymer, [Mn3(OH)2Na2(3-cnba)6]n (3-Hcnba = 3-cyanobenzoic acid).
Synthesis Reference(s)
Tetrahedron Letters, 29, p. 2589, 1988 DOI: 10.1016/S0040-4039(00)86119-5
Properties of 3-Cyanobenzoic acid
| Melting point: | 220-224 °C (lit.) |
| Boiling point: | 267.22°C (rough estimate) |
| Density | 1.3067 (rough estimate) |
| refractive index | 1.4700 (estimate) |
| storage temp. | Sealed in dry,Room Temperature |
| solubility | DMSO (Slightly), Methanol (Slightly) |
| form | Powder |
| pka | 3.60(at 25℃) |
| color | White to almost white |
| BRN | 1862566 |
| CAS DataBase Reference | 1877-72-1(CAS DataBase Reference) |
| NIST Chemistry Reference | Benzoic acid, 3-cyano-(1877-72-1) |
Safety information for 3-Cyanobenzoic acid
| Signal word | Warning |
| Pictogram(s) |
 Exclamation Mark Irritant GHS07 |
| GHS Hazard Statements |
H315:Skin corrosion/irritation H319:Serious eye damage/eye irritation H335:Specific target organ toxicity, single exposure;Respiratory tract irritation |
| Precautionary Statement Codes |
P302+P352:IF ON SKIN: wash with plenty of soap and water. P305+P351+P338:IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing. |
Computed Descriptors for 3-Cyanobenzoic acid
| InChIKey | GYLKKXHEIIFTJH-UHFFFAOYSA-N |
3-Cyanobenzoic acid manufacturer
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product: 1877-72-1 3-Cyano Benzoic Acid 98%
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