Coumarone
Coumarone structure
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Common Name | Coumarone | ||
|---|---|---|---|---|
| CAS Number | 271-89-6 | Molecular Weight | 118.133 | |
| Density | 1.1±0.1 g/cm3 | Boiling Point | 174.0±0.0 °C at 760 mmHg | |
| Molecular Formula | C8H6O | Melting Point | -18ºC | |
| MSDS | Chinese USA | Flash Point | 56.1±0.0 °C | |
| Symbol |
GHS02, GHS08 |
Signal Word | Warning | |
This table lists Chinese names, IUPAC names and various aliases of this chemical substance.
| Name | 1-benzofuran |
|---|---|
| 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 | 1.1±0.1 g/cm3 |
|---|---|
| Boiling Point | 174.0±0.0 °C at 760 mmHg |
| Melting Point | -18ºC |
| Molecular Formula | C8H6O |
| Molecular Weight | 118.133 |
| Flash Point | 56.1±0.0 °C |
| Exact Mass | 118.041862 |
| PSA | 13.14000 |
| LogP | 2.67 |
| Vapour Pressure | 1.7±0.3 mmHg at 25°C |
| Index of Refraction | 1.600 |
| InChIKey | IANQTJSKSUMEQM-UHFFFAOYSA-N |
| SMILES | c1ccc2occc2c1 |
| Water Solubility | insoluble |
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
MUTATION DATA
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This table covers safety warnings, protective measures, incompatible substances and disposal guidelines for this compound.
| Symbol |
GHS02, GHS08 |
|---|---|
| Signal Word | Warning |
| Hazard Statements | H226-H351-H412 |
| Precautionary Statements | P273-P281 |
| Hazard Codes | Xn:Harmful |
| Risk Phrases | R10;R40 |
| Safety Phrases | S36/37-S16 |
| RIDADR | UN 1993 3/PG 3 |
| WGK Germany | 3 |
| RTECS | DF6423800 |
| Packaging Group | III |
| Hazard Class | 3 |
| HS Code | 29329900 |
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 9 | |
|---|---|
| DownStream 10 | |
CAS#:496-41-3
CAS#:6280-80-4
CAS#:166975-76-4
CAS#:73867-48-8
CAS#:59214-70-9
CAS#:91703-34-3
CAS#:199010-94-1
CAS#:91-64-5
CAS#:496-16-2
CAS#:3131-63-3
CAS#:33094-66-5
CAS#:75420-78-9
CAS#:69-72-7
CAS#:4265-27-4
CAS#:4265-25-2
CAS#:5101-44-0
CAS#:3782-00-1
CAS#:41717-32-2This table shows customs‑related data including HS‑code, tariff and regulatory conditions for import and export.
| HS Code | 2932999099 |
|---|---|
| Summary | 2932999099. other heterocyclic compounds with oxygen hetero-atom(s) only. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0% |
This table lists relevant public references with title, journal and publication metadata for this compound.
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Rational design of novel CYP2A6 inhibitors.
Bioorg. Med. Chem. 22(23) , 6655-64, (2015) Inhibition of CYP2A6-mediated nicotine metabolism can reduce cigarette smoking. We sought potent and selective CYP2A6 inhibitors to be used as leads for drugs useful in smoking reduction therapy, by e... |
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Cyclooxygenase 2 inhibitor celecoxib inhibits glutamate release by attenuating the PGE2/EP2 pathway in rat cerebral cortex endings.
J. Pharmacol. Exp. Ther. 351(1) , 134-45, (2014) The excitotoxicity caused by excessive glutamate is a critical element in the neuropathology of acute and chronic brain disorders. Therefore, inhibition of glutamate release is a potentially valuable ... |
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Targeting kidney CLC-K channels: pharmacological profile in a human cell line versus Xenopus oocytes.
Biochim. Biophys. Acta 1838(10) , 2484-91, (2014) CLC-K chloride channels play a crucial role in kidney physiology and genetic mutations, affecting their function are responsible for severe renal salt loss in humans. Thus, compounds that selectively ... |
This table contains target information, in‑vitro & in‑vivo assay data for this compound.
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Name: Luminescence-based cell-based primary high throughput screening assay to identify ago...
Source: The Scripps Research Institute Molecular Screening Center
Target: mu-type opioid receptor isoform MOR-1 [Homo sapiens]
External Id: OPRM1-OPRD1_AG_LUMI_1536_1X%ACT PRUN
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Name: Primary qHTS assay for inhibitors of alpha-synuclein gene (SNCA) expression
Source: NCGC
External Id: SNCA-p-activity-luciferase
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Name: Fluorescence-based cell-based primary high throughput screening assay to identify ago...
Source: The Scripps Research Institute Molecular Screening Center
Target: muscarinic acetylcholine receptor M1 [Homo sapiens]
External Id: CHRM1_AG_FLUO8_1536_1X%ACT PRUN
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Name: Cytochrome P450 Family 1 Subfamily A Member 2 (CYP1A2) small molecule antagonists: lu...
Source: 824
External Id: CYP273
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Name: Fluorescence-based cell-based primary high throughput screening assay to identify pos...
Source: The Scripps Research Institute Molecular Screening Center
Target: muscarinic acetylcholine receptor M1 [Homo sapiens]
External Id: CHRM1_PAM_FLUO8_1536_1X%ACT PRUN
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Name: Fluorescence polarization-based biochemical high throughput primary assay to identify...
Source: The Scripps Research Institute Molecular Screening Center
Target: RecName: Full=Sialate O-acetylesterase; AltName: Full=H-Lse; AltName: Full=Sialic acid-specific 9-O-acetylesterase; Flags: Precursor [Homo sapiens]
External Id: SIAE_INH_FP_1536_1X%INH PRUN
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Name: p53 small molecule agonists, cell-based qHTS assay: qHTS cell viability counter scree...
Source: 824
Target: N/A
External Id: P53600
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Name: p53 small molecule agonists, cell-based qHTS assay with rat liver microsomes: qHTS ce...
Source: 824
Target: N/A
External Id: P53MS958
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Name: p53 small molecule agonists, cell-based qHTS assay with rat liver microsomes: Summary
Source: 824
External Id: P53MS482
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This table collects all English aliases, systematic names and CAS‑related synonyms of the compound.
| Coumarone |
| 4-Chlorosulfonyl-2,1,3-benzothiadiazole |
| MFCD00005847 |
| 2,1,3-benzothiadiazole-4-sulfonylchloride |
| Benzo<a>pyrene |
| Benzo-2,1,3-thiadiazole-4-sulphonyl chloride |
| 2,3-Benzofuran |
| EINECS 205-982-6 |
| 2,1,3-benzothiadiazol-4-sulfonyl chloride |
| 1-Benzofuran |
| Benzofuran |
| benzofuran- |
| 2,1,3-Benzothiadiazole,4-chlorosulfonyl |
| 3,4-benzopyrene |
| 2,3,4-TRIFLUOROBENZENEETHANOL |
| benzo[b]furan |
| 2,1,3-benzothiadiazole-4-sulphonyl chloride |
This section contains frequently‑asked‑questions about this compound, including basic parameters, properties, storage conditions and corresponding answers.
| Q: What is the polar surface area (PSA) of 1-benzofuran? |
| A: Polar surface area (PSA) of 1-benzofuran is 13.14000. |
| Q: What is the boiling point of 1-benzofuran? |
| A: Boiling point of 1-benzofuran is 174.0±0.0 °C at 760 mmHg. |
| Q: What is the CAS number of 1-benzofuran? |
| A: CAS number of 1-benzofuran is 271-89-6. |
| Q: What is the SMILES notation of 1-benzofuran? |
| A: SMILES notation of 1-benzofuran is c1ccc2occc2c1. |
| Q: What is the molecular formula of 1-benzofuran? |
| A: Molecular formula of 1-benzofuran is C8H6O. |
| Q: What is the English name of 1-benzofuran? |
| A: The English name of 1-benzofuran is 1-benzofuran. |
| Q: What is the LogP of 1-benzofuran? |
| A: LogP of 1-benzofuran is 2.67. |
| Q: How is the water solubility of 1-benzofuran? |
| A: Water solubility of 1-benzofuran: insoluble. |
| Q: What English synonyms does 1-benzofuran have? |
| A: English synonyms of 1-benzofuran: Coumarone, 4-Chlorosulfonyl-2,1,3-benzothiadiazole, MFCD00005847, 2,1,3-benzothiadiazole-4-sulfonylchloride, Benzopyrene, Benzo-2,1,3-thiadiazole-4-sulphonyl chloride, 2,3-Benzofuran, EINECS 205-982-6, 2,1,3-benzothiadiazol-4-sulfonyl chloride, 1-Benzofuran, Benzofuran, benzofuran-, 2,1,3-Benzothiadiazole,4-chlorosulfonyl, 3,4-benzopyrene, 2,3,4-TRIFLUOROBENZENEETHANOL, benzo[b]furan, 2,1,3-benzothiadiazole-4-sulphonyl chloride. |
| Q: What are the downstream products of 1-benzofuran? |
| A: Related downstream products(CAS) of 1-benzofuran: 496-41-3;3131-63-3;33094-66-5;75420-78-9;69-72-7;4265-27-4;4265-25-2;5101-44-0;3782-00-1;41717-32-2. |
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. |