4-Bromobenzoic acid
4-Bromobenzoic acid structure
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Common Name | 4-Bromobenzoic acid | ||
|---|---|---|---|---|
| CAS Number | 586-76-5 | Molecular Weight | 201.017 | |
| Density | 1.7±0.1 g/cm3 | Boiling Point | 299.8±23.0 °C at 760 mmHg | |
| Molecular Formula | C7H5BrO2 | Melting Point | 252-254 °C(lit.) | |
| MSDS | Chinese USA | Flash Point | 135.1±22.6 °C | |
| Symbol |
GHS07 |
Signal Word | Warning | |
This table lists Chinese names, IUPAC names and various aliases of this chemical substance.
| Name | 4-bromobenzoic 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 | 1.7±0.1 g/cm3 |
|---|---|
| Boiling Point | 299.8±23.0 °C at 760 mmHg |
| Melting Point | 252-254 °C(lit.) |
| Molecular Formula | C7H5BrO2 |
| Molecular Weight | 201.017 |
| Flash Point | 135.1±22.6 °C |
| Exact Mass | 199.947281 |
| PSA | 37.30000 |
| LogP | 2.86 |
| Vapour Pressure | 0.0±0.7 mmHg at 25°C |
| Index of Refraction | 1.608 |
| InChIKey | TUXYZHVUPGXXQG-UHFFFAOYSA-N |
| SMILES | O=C(O)c1ccc(Br)cc1 |
| Stability | Stable. Incompatible with strong oxidizing agents. |
| Water Solubility | SOLUBLE IN HOT WATER |
This table provides MSDS information including hazard classification, first‑aid, fire‑fighting, spill handling, operation and storage instructions.
This table summarizes toxicological test data, acute & chronic toxicity and ecological hazard parameters for this chemical.
CHEMICAL IDENTIFICATION
HEALTH HAZARD DATAACUTE TOXICITY DATA
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This table covers safety warnings, protective measures, incompatible substances and disposal guidelines for this compound.
| Symbol |
GHS07 |
|---|---|
| Signal Word | Warning |
| Hazard Statements | H302-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 | R22;R36 |
| Safety Phrases | S26-S36-S24/25-S22-S37/39 |
| RIDADR | NONH for all modes of transport |
| WGK Germany | 3 |
| RTECS | DG4448050 |
| HS Code | 29163900 |
This table lists upstream starting materials and downstream derivative products related to this chemical.
| Precursor 0 | |
|---|---|
| DownStream 10 | |
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CAS#:54321-79-8This table shows customs‑related data including HS‑code, tariff and regulatory conditions for import and export.
| HS Code | 29163900 |
|---|
This table lists relevant public references with title, journal and publication metadata for this compound.
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Tetragonal Cu2Se nanoflakes: synthesis using selenated propylamine as Se source and activation of Suzuki and Sonogashira cross coupling reactions.
Dalton Trans. 44(2) , 725-32, (2014) The metastable tetragonal Cu2Se phase as nanoflakes has been synthesized for the first time by treating CuCl2 taken in a mixture (1:1) of 1-octadecene and oleylamine with H2N-(CH2)3-SePh dissolved in ... |
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Investigation of the metabolic fate of 2-, 3- and 4-bromobenzoic acids in bile-duct-cannulated rats by inductively coupled plasma mass spectrometry and high-performance liquid chromatography/inductively coupled plasma mass spectrometry/electrospray mass spectrometry.
Rapid Commun. Mass Spectrom. 19(4) , 519-24, (2005) Inductively coupled plasma mass spectrometry (ICPMS) has been used to determine the rate and routes of excretion of bromine following the intraperitoneal administration (50 mg kg(-1)) of 2-, 3- and 4-... |
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Quantification of the in vitro and in vivo metabolic fates of 2-, 3-and 4-bromobenzoic acids using high temperature LC coupled to ICP-MS and linear ion trap MS. Smith CJ, et al.
Chromatographia 67(9-10) , 673-678, (2008)
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This table contains target information, in‑vitro & in‑vivo assay data for this compound.
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Name: Increase in membrane potential in mollusc neurons assessed as conductance of potassiu...
Source: ChEMBL
Target: Neuron
External Id: CHEMBL3283149
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Name: Compound was tested for toxicity, calculated from isotoxic concentrations of substitu...
Source: ChEMBL
Target: N/A
External Id: CHEMBL734166
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Name: Octanol-water partition coefficient, log P of the compound
Source: ChEMBL
Target: N/A
External Id: CHEMBL3283138
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Name: qHTS assay for inhibitors of human lactate dehydrogenase
Source: NCGC
Target: N/A
External Id: LDHA
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Name: Octanol-aqueous phase distribution coefficient, log D of the compound
Source: ChEMBL
Target: N/A
External Id: CHEMBL3283140
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Name: NCI human tumor cell line growth inhibition assay. Data for the MCF7 Non-Small Cell L...
Source: DTP/NCI
Target: N/A
External Id: MCF7_OneDose
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This table collects all English aliases, systematic names and CAS‑related synonyms of the compound.
| EINECS 209-581-7 |
| 4-Bromobenzoic acid |
| MFCD00002529 |
| p-Bromobenzenecarboxylic acid |
| p-Bromobenzoic acid |
| QVR DE |
This section contains frequently‑asked‑questions about this compound, including basic parameters, properties, storage conditions and corresponding answers.
| Q: What is the SMILES notation of 4-bromobenzoic acid? |
| A: SMILES notation of 4-bromobenzoic acid is O=C(O)c1ccc(Br)cc1. |
| Q: What is the melting point of 4-bromobenzoic acid? |
| A: Melting point of 4-bromobenzoic acid is 252-254 °C(lit.). |
| Q: What is the CAS number of 4-bromobenzoic acid? |
| A: CAS number of 4-bromobenzoic acid is 586-76-5. |
| Q: What is the safety information for 4-bromobenzoic acid? |
| A: Safety information for 4-bromobenzoic acid: S26-S36-S24/25-S22-S37/39. |
| Q: What is the polar surface area (PSA) of 4-bromobenzoic acid? |
| A: Polar surface area (PSA) of 4-bromobenzoic acid is 37.30000. |
| Q: What English synonyms does 4-bromobenzoic acid have? |
| A: English synonyms of 4-bromobenzoic acid: EINECS 209-581-7, 4-Bromobenzoic acid, MFCD00002529, p-Bromobenzenecarboxylic acid, p-Bromobenzoic acid, QVR DE. |
| Q: What is the molecular formula of 4-bromobenzoic acid? |
| A: Molecular formula of 4-bromobenzoic acid is C7H5BrO2. |
| Q: What is the English name of 4-bromobenzoic acid? |
| A: The English name of 4-bromobenzoic acid is 4-bromobenzoic acid. |
| Q: What is the InChIKey of 4-bromobenzoic acid? |
| A: InChIKey of 4-bromobenzoic acid is TUXYZHVUPGXXQG-UHFFFAOYSA-N. |
| Q: What is the LogP of 4-bromobenzoic acid? |
| A: LogP of 4-bromobenzoic acid is 2.86. |
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. |