Basic information
- Standard SMILES
Cc1cc(C(=O)O)c(C)o1- InChIKey
CNTHHNPBADVTRY-UHFFFAOYSA-N- Molecular formula
- C7H8O3
- Average molar mass
- 140.14 g/mol
- Monoisotopic mass
- 140.04734412
Names & identifiers
- Preferred name
- 2,5-Dimethyl-3-furoic acid
- IUPAC
- 2,5-dimethylfuran-3-carboxylic acid
- English name
- 2,5-Dimethyl-3-furoic acid
- Molecular formula
- C7H8O3
- Molecular weight
- 140.14
Names & synonyms
2,5-Dimethyl-3-furoic acid636-44-2Pyrotritaric acid2,5-Dimethyl-3-furancarboxylic acidUVINIC ACID3-Furancarboxylic acid, 2,5-dimethyl-UNII-CD1IB488KNCD1IB488KNEINECS 211-257-5NSC 170612NSC-170612DTXSID30212977
Show more names
TIMTEC-BB SBB0041652,5-DIMETHYL-3-FUORIC ACID2,5-Dimethyl-3-furoic acid,98%2,5-Dimethyl-3-furoic acid 98%2,5-dimethyl-3-furancarboxylate2,5-Dimethyl-3-furancarboxylicAcid>
3-FUROIC ACID, 2,5-DIMETHYL-RefChem:82945DTXCID60135468211-257-52,5-dimethylfuran-3-carboxylic acidMFCD000821812,5-dimethyl-furan-3-carboxylic acidNSC170612
Database identifiers
- CAS
636-44-2- PubChem CID
- 69465
- DTXSID
DTXSID30212977- UNII
- CD1IB488KN
- EC Number
- 211-257-5
- Nikkaji
- J6.912D
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 50.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 144
Physicochemical properties
- Melting point
- 137 · 137-140 °C (lit.)
- Boiling point
- 240.6 · 240.6±35.0 °C(Predicted)
- Density
- 1.194 · 1.194±0.06 g/cm3(Predicted)
- storage temp.
- 2 · Storage temp. 2-8°C
- pka
- 4.56 · 4.56±0.26(Predicted)
- form
- powder to crystaline
- color
- White to Orange to Green
- InChI
- InChI=1S/C7H8O3/c1-4-3-6(7(8)9)5(2)10-4/h3H,1-2H3,(H,8,9)
- InChIKey
- CNTHHNPBADVTRY-UHFFFAOYSA-N
- SMILES
- O1C(C)=CC(C(O)=O)=C1C
- CAS DataBase Reference
- 636 · 636-44-2(CAS DataBase Reference)
- FDA UNII
- 1 IB488KN · CD1IB488KN
- 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 · 26-36
- RIDADR
- 3261 · 3261
- WGK Germany
- 3 · 3
- HazardClass
- IRRITANT
- HS Code
- 29321900 · 29321900
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (100%): 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 43 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- ridadr
- 3261
- hs_code
- 29321900
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- 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
Applications
Uses2,5-Dimethyl-3-furoic acid may be used as carboxylato ligand in the preparation of the following titanocene complexes:[Ti(η5-C5H5)2(OOC-dmf)2][Ti(η5-C5H4Me)2(OOC-dmf)2]
Upstream & downstream products
Upstream raw materials
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