3-Cyanobenzoic acid
3-Cyanobenzoic acid structure
|
Common Name | 3-Cyanobenzoic acid | ||
|---|---|---|---|---|
| CAS Number | 1877-72-1 | Molecular Weight | 147.131 | |
| Density | 1.3±0.1 g/cm3 | Boiling Point | 324.7±25.0 °C at 760 mmHg | |
| Molecular Formula | C8H5NO2 | Melting Point | 220-224 °C(lit.) | |
| MSDS | Chinese USA | Flash Point | 150.1±23.2 °C | |
| Symbol |
GHS07 |
Signal Word | Warning | |
This table lists Chinese names, IUPAC names and various aliases of this chemical substance.
| Name | 3-Cyanobenzoic acid |
|---|---|
| Synonym | More Synonyms |
This table shows physicochemical parameters including melting point, boiling point, density, solubility and optical rotation. Missing data is marked as N/A.
| Density | 1.3±0.1 g/cm3 |
|---|---|
| Boiling Point | 324.7±25.0 °C at 760 mmHg |
| Melting Point | 220-224 °C(lit.) |
| Molecular Formula | C8H5NO2 |
| Molecular Weight | 147.131 |
| Flash Point | 150.1±23.2 °C |
| Exact Mass | 147.032028 |
| PSA | 61.09000 |
| LogP | 1.48 |
| Vapour Pressure | 0.0±0.7 mmHg at 25°C |
| Index of Refraction | 1.592 |
| InChIKey | GYLKKXHEIIFTJH-UHFFFAOYSA-N |
| SMILES | N#Cc1cccc(C(=O)O)c1 |
| Storage condition | Store at RT. |
This table provides MSDS information including hazard classification, first‑aid, fire‑fighting, spill handling, operation and storage instructions.
This table covers safety warnings, protective measures, incompatible substances and disposal guidelines for this compound.
| Symbol |
GHS07 |
|---|---|
| Signal Word | Warning |
| Hazard Statements | H315-H319-H335 |
| Precautionary Statements | P261-P305 + P351 + P338 |
| Personal Protective Equipment | dust mask type N95 (US);Eyeshields;Gloves |
| Hazard Codes | Xn:Harmful; |
| Risk Phrases | R20/21/22 |
| Safety Phrases | S26-S36-S22 |
| RIDADR | 3439 |
| WGK Germany | 3 |
| Packaging Group | III |
| Hazard Class | 6.1 |
| HS Code | 2926909090 |
This table presents publicly reported synthetic routes, reaction conditions, reactants and product information of the compound.
This table lists upstream starting materials and downstream derivative products related to this chemical.
| Precursor 10 | |
|---|---|
| DownStream 10 | |
CAS#:620-22-4
CAS#:3441-01-8
CAS#:6952-59-6
CAS#:201230-82-2
CAS#:766-84-7
CAS#:67-56-1
CAS#:124-38-9
CAS#:626-17-5
CAS#:10406-24-3
CAS#:24964-64-5
CAS#:363186-09-8
CAS#:34231-22-6
CAS#:6068-72-0
CAS#:1711-11-1
CAS#:27020-96-8
CAS#:874-97-5
CAS#:93071-65-9
CAS#:876-03-9
CAS#:73096-39-6
CAS#:1016521-87-1This table shows customs‑related data including HS‑code, tariff and regulatory conditions for import and export.
| HS Code | 2926909090 |
|---|---|
| Summary | HS:2926909090 other nitrile-function compounds VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:6.5% General tariff:30.0% |
This table lists relevant public references with title, journal and publication metadata for this compound.
|
Direct identification of on-bead peptides using surface-enhanced Raman spectroscopic barcoding system for high-throughput bioanalysis.
Sci. Rep. 5 , 10144, (2015) Recently, preparation and screening of compound libraries remain one of the most challenging tasks in drug discovery, biomarker detection, and biomolecular profiling processes. So far, several distinc... |
|
|
Tuning the framework topologies of Co(II)-doped Zn(II)-tetrazole-benzoate coordination polymers by ligand modifications: structures and spectral studies.
Inorg. Chem. 48(8) , 3792-9, (2009) In our continuing efforts to explore the effects of ligand modifications on the structures and properties of their metal complexes, we studied the in situ [2 + 3] cycloaddition reactions of benzonitri... |
|
|
A three-dimensional coordination polymer featuring effective ferrimagnetic hydroxide-bridged manganese(II) chains.
Inorg. Chem. 44(13) , 4448-50, (2005) A three-dimensional coordination polymer, [Mn3(OH)2Na2(3-cnba)6]n (1) (3-Hcnba = 3-cyanobenzoic acid), has been synthesized by the reaction of MnCl2, NaN3, and 3-Hcnba in water. Its crystal structure ... |
This table contains target information, in‑vitro & in‑vivo assay data for this compound.
|
Name: Concentration of the drug in the kidney of rat
Source: ChEMBL
Target: Rattus norvegicus
External Id: CHEMBL643456
|
|
Name: Discovery of Small Molecules to Inhibit Human Cytomegalovirus Nuclear Egress
Source: ICCB-Longwood/NSRB Screening Facility, Harvard Medical School
Target: HCMV UL50
External Id: HMS1262
|
|
Name: Concentration of the drug in the liver of rat
Source: ChEMBL
Target: Rattus norvegicus
External Id: CHEMBL643457
|
|
Name: In vitro inhibitory activity against H1N9 strain of Influenza neuraminidase (membrane...
Source: ChEMBL
Target: Sialidase-3
External Id: CHEMBL751097
|
|
Name: A screen for compounds that inhibit the activity of LtaS in Staphylococcus aureus
Source: ICCB-Longwood/NSRB Screening Facility, Harvard Medical School
External Id: HMS979
|
|
Name: A screen for compounds that inhibit viral RNA polymerase binding and polymerization a...
Source: ICCB-Longwood/NSRB Screening Facility, Harvard Medical School
Target: Chain A, Poliovirus Polymerase With Gtp
External Id: HMS750
|
This table collects all English aliases, systematic names and CAS‑related synonyms of the compound.
| 3-Cyanobenzoic acid |
| m-Cyanobenzoic acid |
| Benzoic acid,3-cyano |
| Benzoic acid,m-cyano |
| 3-cyanobenzaldehyde |
| 3-Carboxybenzonitrile |
| Isophthalic acid mononitrile |
| 3-Cyanobenzoicacid |
| EINECS 217-511-1 |
| 3-formyl-benzonitrile |
| MFCD00002486 |
This section contains frequently‑asked‑questions about this compound, including basic parameters, properties, storage conditions and corresponding answers.
| Q: What is the CAS number of 3-Cyanobenzoic acid? |
| A: CAS number of 3-Cyanobenzoic acid is 1877-72-1. |
| Q: What is the molecular formula of 3-Cyanobenzoic acid? |
| A: Molecular formula of 3-Cyanobenzoic acid is C8H5NO2. |
| Q: What is the LogP of 3-Cyanobenzoic acid? |
| A: LogP of 3-Cyanobenzoic acid is 1.48. |
| Q: What is the polar surface area (PSA) of 3-Cyanobenzoic acid? |
| A: Polar surface area (PSA) of 3-Cyanobenzoic acid is 61.09000. |
| Q: What is the melting point of 3-Cyanobenzoic acid? |
| A: Melting point of 3-Cyanobenzoic acid is 220-224 °C(lit.). |
| Q: What is the SMILES notation of 3-Cyanobenzoic acid? |
| A: SMILES notation of 3-Cyanobenzoic acid is N#Cc1cccc(C(=O)O)c1. |
| Q: What is the InChIKey of 3-Cyanobenzoic acid? |
| A: InChIKey of 3-Cyanobenzoic acid is GYLKKXHEIIFTJH-UHFFFAOYSA-N. |
| Q: What is the safety information for 3-Cyanobenzoic acid? |
| A: Safety information for 3-Cyanobenzoic acid: S26-S36-S22. |
| Q: What English synonyms does 3-Cyanobenzoic acid have? |
| A: English synonyms of 3-Cyanobenzoic acid: 3-Cyanobenzoic acid, m-Cyanobenzoic acid, Benzoic acid,3-cyano, Benzoic acid,m-cyano, 3-cyanobenzaldehyde, 3-Carboxybenzonitrile, Isophthalic acid mononitrile, 3-Cyanobenzoicacid, EINECS 217-511-1, 3-formyl-benzonitrile, MFCD00002486. |
| Q: What is the English name of 3-Cyanobenzoic acid? |
| A: The English name of 3-Cyanobenzoic acid is 3-Cyanobenzoic acid. |
This table lists manufacturers and suppliers of this compound, including vendor names and product supply reference information.
| Shanghai Nianxing Industrial Co., Ltd |
| Dayang Chem (Hangzhou) Co., Ltd. |
| Henan Tianfu Chemical Co., Ltd. |