Methyl 3-methyl-2-benzofurancarboxylate

HCID 74953

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Basic information

CAS: 2076-36-0
Standard SMILES: COC(=O)c1oc2ccccc2c1C
InChIKey: HVUOTQOUAMXGLR-UHFFFAOYSA-N
Molecular formula: C11H10O3
Average molar mass: 190.19 g/mol
Monoisotopic mass: 190.06299418

Names & identifiers

Preferred name: Methyl 3-methyl-2-benzofurancarboxylate
IUPAC: methyl 3-methyl-1-benzofuran-2-carboxylate
English name: Methyl 3-methyl-2-benzofurancarboxylate
Molecular formula: C11H10O3
Molecular weight: 190.2

Names & synonyms

2076-36-0Methyl 3-methyl-2-benzofurancarboxylateEINECS 218-198-4DTXSID40174830RefChem:157507DTXCID5097321218-198-4Methyl 3-methylbenzofuran-2-carboxylatemethyl 3-methyl-1-benzofuran-2-carboxylate3-METHYLBENZOFURAN-2-CARBOXYLIC ACID METHYL ESTERMFCD092701172-Benzofurancarboxylic acid, 3-methyl-, methyl ester

Show more names

3-methyl-1-isobenzofurancarboxylic acid methyl ester

SCHEMBL443475STK281622AKOS000298719Methyl3-methylbenzofuran-2-carboxylateCG-0200SY148458NS00026731EN300-129255

Database identifiers

CAS: 2076-36-0
PubChem CID: 74953
DTXSID: DTXSID40174830
EC Number: 218-198-4
Nikkaji: J298.683C

Properties

Computed structural properties

XLogP: 2.9
Topological polar surface area: 39.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 14
Formal charge: 0
Complexity: 227

Physicochemical properties

Melting point: 69 · 69-70 °C
Boiling point: 130 · 130-135 °C(Press: 1 Torr)
Density: 1.184 · 1.184±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
Appearance: White to off-white Solid
InChI: InChI=1S/C11H10O3/c1-7-8-5-3-4-6-9(8)14-10(7)11(12)13-2/h3-6H,1-2H3
InChIKey: HVUOTQOUAMXGLR-UHFFFAOYSA-N
SMILES: O1C2=CC=CC=C2C(C)=C1C(OC)=O
Symbol(GHS): 7 · GHS07,GHS08
Signal word: Warning
Hazard statements: 302 · H302-H351-H361
Precautionary statements: 280 · P280-P305+P351+P338
HS Code: 2932990090 · 2932990090

Safety & regulation

Safety data

hs_code: 2932990090
Signal word: Warning
Symbol(GHS): GHS07,GHS08
Hazard statements: H302-H351-H361
Precautionary statements: P280-P305+P351+P338

Chemistry & industry

Applications

Uses3-Methylbenzofuran-2-carboxylic Acid Methyl Ester acts as a reagent in the synthesis and SAR of highly selective MMP-13 Inhibitors, preparation of saframycin analogs for the treatment of cancer.