Basic information
- Standard SMILES
O=C(O)c1cc2ccccc2o1- InChIKey
OFFSPAZVIVZPHU-UHFFFAOYSA-N- Molecular formula
- C9H6O3
- Average molar mass
- 162.14 g/mol
- Monoisotopic mass
- 162.03169405
Names & identifiers
- Preferred name
- Benzofuran-2-carboxylic acid
- IUPAC
- 1-benzofuran-2-carboxylic acid
- English name
- Benzofuran-2-carboxylic acid
- Molecular formula
- C9H6O3
- Molecular weight
- 162.14
Names & synonyms
Benzofuran-2-carboxylic acidRefChem:85555496-41-3Coumarilic acid1-Benzofuran-2-carboxylic acid2-BENZOFURANCARBOXYLIC ACIDBenzo[b]furan-2-carboxylic acidCoumarone-2-carboxylic acid2-CarboxybenzofuranMFCD00005848Benzo(b)furan-2-carboxylic acidBRN 0124204
Show more names
AKOS 91692AURORA 2460AKOS AUF2077Compound Fr13623RARECHEM AL BE 0556TIMTEC-BB SBB000137OTAVA-BB BB0125160292
AI3-03711NSC6165NSC-6165CHEMBL840957Z6NMG947L1-benzofurane-2-carboxylic acidF3096-1740CDS1_000167
Database identifiers
- CAS
496-41-3- PubChem CID
- 10331
- DTXSID
DTXSID2060090- ChEMBL
CHEMBL84095- UNII
- 7Z6NMG947L
- EC Number
- 207-818-9
- Nikkaji
- J6.092E
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 50.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 190
Experimental & physicochemical properties
LogP2.41
Physicochemical properties
- Melting point
- 193 · 193-196 °C (lit.)
- Boiling point
- 310 · 310-315°C
- Density
- 1.2599 · 1.2599 (rough estimate)
- refractive index
- 1.538 · 1.5380 (estimate)
- Flash point
- 310 · 310-315°C
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- solubility
- soluble in Methanol,Ethanol,Acetone
- pka
- 3.12 · 3.12±0.30(Predicted)
- form
- Crystals or Powder
- color
- White to yellow
- Water Solubility
- partially soluble
- Merck
- 14 · 14,2561
- BRN
- 124204 · 124204
- InChI
- 1S/C9H6O3/c10-9(11)8-5-6-3-1-2-4-7(6)12-8/h1-5H,(H,10,11)
- InChIKey
- OFFSPAZVIVZPHU-UHFFFAOYSA-N
- SMILES
- OC(=O)c1cc2ccccc2o1
- LogP
- 2.41 · 2.410
- CAS DataBase Reference
- 496 · 496-41-3(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 7 Z6NMG947L · 7Z6NMG947L
- NIST Chemistry Reference
- -2 · Benzofuran-2-carboxylic acid(496-41-3)
- EPA Substance Registry System
- 2 · 2-Benzofurancarboxylic acid (496-41-3)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-37/39
- WGK Germany
- 3 · 3
- RTECS
- 6490000 · DF6490000
- TSCA
- TSCA listed
- HazardClass
- IRRITANT
- HS Code
- 29329985 · 29329985
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Toxicity
- 50 · mouse,LD50,intravenous,320mg/kg (320mg/kg),U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#02495,
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (97.9%): Causes skin irritation [Warning Skin corrosion/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 48 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (97.9%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- DF6490000
- hs_code
- 29329985
- Toxicity
- mouse,LD50,intravenous,320mg/kg (320mg/kg),U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#02495,
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-37/39
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Uses & manufacturing
General Manufacturing Information2-Benzofurancarboxylic acid: ACTIVE
Applications
UsesBenzofuran-2-carboxylic acid was used in the synthesis of the oxymethyl-modified coumarinic acid-based cyclic DADLE (H-Tyr-D-Ala-Gly-Phe-D-Leu-OH) prodrug.
Upstream & downstream products
Upstream raw materials
Downstream products
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