Basic information
- CAS
13129-23-2- Standard SMILES
COC(=O)c1ccoc1- InChIKey
ZKHQSQYLKSSYIP-UHFFFAOYSA-N- Molecular formula
- C6H6O3
- Average molar mass
- 126.11 g/mol
- Monoisotopic mass
- 126.03169405
Names & identifiers
- Preferred name
- Methyl furan-3-carboxylate
- IUPAC
- methyl furan-3-carboxylate
- English name
- Methyl furan-3-carboxylate
- Molecular formula
- C6H6O3
- Molecular weight
- 126.11
Names & synonyms
methyl furan-3-carboxylateMethyl 3-furoateMethyl 3-furancarboxylate3-(Methoxycarbonyl)furanNSC-305748UNII-V05P3H54N5V05P3H54N5NSC 305748RefChem:157871672-679-7ZKHQSQYLKSSYIP-UHFFFAOYSA-N13129-23-2
Show more names
Nsc3057483-furoic esterRARECHEM AL BF 0196thyl furan-3-carboxylate3-Methyl furan carboxylateMethyl3-Furancarboxylate>
3-Furancarboxylic Acid Methyl Ester3-Furancarboxylic acid, methyl ester3-Furoic acid, methyl esterMFCD062036711334-76-5furan-3-carboxylic acid methyl esterMethyl furancarboxylate3-Furoic Acid Methyl Ester
Database identifiers
- CAS
13129-23-2、1334-76-5- PubChem CID
- 14918
- DTXSID
DTXSID00871954- UNII
- V05P3H54N5
- EC Number
- 672-679-7
- Nikkaji
- J127.896G
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 39.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 111
Experimental & physicochemical properties
Kovats Retention Index934.4
Physicochemical properties
- Melting point
- 64 · 64-67 °C
- Boiling point
- 64 °C/4mmHg · 64°C/4mmHg
- Density
- 1.17 · 1.17
- refractive index
- 1.467 to · 1.4670 to 1.4700
- storage temp.
- Inert atmosphere,Room Temperature
- form
- clear liquid
- color
- Colorless to Light yellow to Light orange
- InChI
- InChI=1S/C6H6O3/c1-8-6(7)5-2-3-9-4-5/h2-4H,1H3
- InChIKey
- ZKHQSQYLKSSYIP-UHFFFAOYSA-N
- SMILES
- O1C=CC(C(OC)=O)=C1
- CAS DataBase Reference
- 13129 · 13129-23-2(CAS DataBase Reference)
- FDA UNII
- 5 P3H54N5 · V05P3H54N5
- NIST Chemistry Reference
- 3 · 3-Furancarboxylic acid, methyl ester(13129-23-2)
- Symbol(GHS)
- 2 · GHS02
- Signal word
- Warning
- Hazard statements
- 226 · H226
- Precautionary statements
- 501 · P501-P240-P210-P233-P243-P241-P242-P280-P370+P378-P303+P361+P353-P403+P235
- RIDADR
- 3272 · UN 3272 3/PG III
- HazardClass
- 3 · 3
- PackingGroup
- III
- HS Code
- 2932190090 · 2932190090
- Limited Quantities
- 5 L · 5.0 L (1.3 gallons) (liquid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Safety & regulation
GHS classification
GHS Classification
Warning
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]；H315 (66.7%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (66.7%): 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]
P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, 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 CategoriesFlam. Liq. 3 (100%)；Skin Irrit. 2 (66.7%)；Eye Irrit. 2A (66.7%)；STOT SE 3 (66.7%)
Safety data
- ridadr
- UN 3272 3/PG III
- hs_code
- 2932190090
- Signal word
- Warning
- Symbol(GHS)
- GHS02
- hazard_class
- 3
- packing_group
- III
- Hazard statements
- H226
- Limited Quantities
- 5.0 L (1.3 gallons) (liquid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
- Precautionary statements
- P501-P240-P210-P233-P243-P241-P242-P280-P370+P378-P303+P361+P353-P403+P235
Chemistry & industry
Suppliers91 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
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Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
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Related reactions
1 records
Compound notes
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