Basic information
- CAS
24673-56-1- Standard SMILES
Cc1c(C(=O)O)oc2ccccc12- InChIKey
YMZTUCZCQMQFMK-UHFFFAOYSA-N- Molecular formula
- C10H8O3
- Average molar mass
- 176.17 g/mol
- Monoisotopic mass
- 176.04734411
Names & identifiers
- Preferred name
- 3-Methyl-1-benzofuran-2-carboxylic acid
- IUPAC
- 3-methyl-1-benzofuran-2-carboxylic acid
- English name
- 3-Methylbenzofuran-2-carboxylic acid
- Molecular formula
- C10H8O3
- Molecular weight
- 176.17
Names & synonyms
3-Methyl-1-benzofuran-2-carboxylic acidRefChem:503478674-127-03-Methylbenzofuran-2-carboxylic acid24673-56-12-Benzofurancarboxylic acid, 3-methyl-MFCD000605113-methyl-2-benzofurancarboxylic acid3-Methyl-benzofuran-2-carboxylic acid3-methylbenzo[b]furan-2-carboxylic acidJLMChemDiv3_001344
Show more names
AURORA 22060AKOS B013963AKOS BC-3053AKOS BBS-00007903ART-CHEM-BB B013963TIMTEC-BB SBB003779OTAVA-BB BB72165165543-Methylbenzofuran-8-carboxylicAcid
Cambridge id 5100668Oprea1_623648Oprea1_814806SCHEMBL442779SCHEMBL788815orb3029629SCHEMBL3483442SCHEMBL27570526
Database identifiers
- CAS
24673-56-1- PubChem CID
- 600591
- DTXSID
DTXSID80344939- ChEBI
CHEBI:194918- EC Number
- 674-127-0
- Nikkaji
- J683.575I
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 50.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 214
Physicochemical properties
- Melting point
- 194 · 194-197 °C (lit.)
- Boiling point
- 328.7 · 328.7±22.0 °C(Predicted)
- Density
- 1.303 · 1.303±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- form
- Powder
- pka
- 2.87 · 2.87±0.30(Predicted)
- color
- Beige
- BRN
- 132104 · 132104
- InChI
- InChI=1S/C10H8O3/c1-6-7-4-2-3-5-8(7)13-9(6)10(11)12/h2-5H,1H3,(H,11,12)
- InChIKey
- YMZTUCZCQMQFMK-UHFFFAOYSA-N
- SMILES
- O1C2=CC=CC=C2C(C)=C1C(O)=O
- CAS DataBase Reference
- 24673 · 24673-56-1(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319
- Precautionary statements
- 264 · P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
- PPE
- 95 · Eyeshields, Gloves, type N95 (US)
- Hazard Codes
- Xi
- Safety Statements
- 24 · 24/25
- WGK Germany
- 3 · 3
- HazardClass
- IRRITANT
- HS Code
- 29329990 · 29329990
- Storage Class
- 13 · 13 - Non Combustible Solids
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (66.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (66.7%)
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- hs_code
- 29329990
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 24/25
- hazard_class
- IRRITANT
- Storage Class
- 13 - Non Combustible Solids
- Hazard statements
- H315-H319
- Precautionary statements
- P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
Chemistry & industry
Applications
Uses3-Methylbenzofuran-2-carboxylic Acid is a benzofuran based acid used in the preparation of matrix metalloproteinase (MMP) inhibitors for the treatment of osteoarthritis.
Uses3-Methylbenzofuran-2-carboxylic acid may be used in the preparation of 3-methyl-N-phenylbenzofuran-2-carboxamide by reacting with aniline.
General Description3-Methylbenzofuran-2-carboxylic acid is a benzofuran derivative. It undergoes palladium-catalyzed cross-coupling reaction with 4-iodoanisole and diphenyliodonium triflate under different reaction conditions to form the corresponding biaryl.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
宁波振岳医药科技有限公司19817745290 · [email protected]
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Additional notes
DefinitionChEBI: 3-Methylbenzofuran-2-carboxylic acid is a member of benzofurans.
Related reactions
1,269 records
Compound notes
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