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Basic information
- CAS
90721-27-0- Standard SMILES
O=C(O)c1ccc2occc2c1- InChIKey
GTWXSZIQNTUNKR-UHFFFAOYSA-N- Molecular formula
- C9H6O3
- Average molar mass
- 162.14 g/mol
- Monoisotopic mass
- 162.03169405
Names & identifiers
- Preferred name
- 1-Benzofuran-5-Carboxylic Acid
- IUPAC
- 1-benzofuran-5-carboxylic acid
- English name
- Benzofuran-5-carboxylic acid
- Molecular formula
- C9H6O3
- Molecular weight
- 162.14
Names & synonyms
1-Benzofuran-5-carboxylic acid90721-27-05-BENZOFURANCARBOXYLIC ACIDDTXSID20344276RefChem:429619DTXCID80295351815-002-4benzofuran-5-carboxylic acidBenzo[b]furan-5-carboxylic acidMFCD010067424ctjBenzofurane-5-carboxylic acid
Show more names
RARECHEM AL BE 13691-benzofunan-5-carboxylic acid3a,7a-dihydrobenzofuran-5-carboxylic acid1-Benzofuran-5-carboxylic acid, 5-Carboxybenzo[b]furan
SCHEMBL6638731-Benzofuran-5-carboxylic acid #STK373641AKOS000320425CS-W005955MB01638SDCCGMLS-0065940.P001EN300-149548
Database identifiers
- CAS
90721-27-0- PubChem CID
- 595656
- DTXSID
DTXSID20344276- UNII
- BW3ZT4XH9T
- EC Number
- 815-002-4、921-151-7
- Nikkaji
- J2.366.616B
Properties
Computed structural propertiesFilling in
- XLogP
- 1.9
- 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
Physicochemical properties
- Melting point
- 189 · 189-190°C
- Boiling point
- 325.6 · 325.6±15.0 °C(Predicted)
- Density
- 1.363 · 1.363±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- form
- solid
- pka
- 4.06 · 4.06±0.30(Predicted)
- Appearance
- Off-white to yellow Solid
- InChI
- InChI=1S/C9H6O3/c10-9(11)7-1-2-8-6(5-7)3-4-12-8/h1-5H,(H,10,11)
- InChIKey
- GTWXSZIQNTUNKR-UHFFFAOYSA-N
- SMILES
- O1C2=CC=C(C(O)=O)C=C2C=C1
- UNSPSC Code
- 12352106 · 12352106
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P271-P280
- Hazard Codes
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (66.7%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (66.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H320 (33.3%): Causes 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, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, 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 CategoriesAcute Tox. 4 (33.3%)；Skin Irrit. 2 (66.7%)；Eye Irrit. 2A (66.7%)；Eye Irrit. 2 (33.3%)；STOT SE 3 (66.7%)
Safety data
- hs_code
- 2932990090
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-37/39
- Storage Class
- 11 - Combustible Solids
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
河南赢创生物科技有限公司16650615803 · [email protected]
杭州品高化工有限公司0571-87658025 · [email protected]
Suzhou ARTK Medchem Co., Ltd.+86-18168183658 · [email protected]
Related reactions
14 records
Compound notes
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