Basic information
- CAS
6338-41-6- Standard SMILES
O=C(O)c1ccc(CO)o1- InChIKey
PCSKKIUURRTAEM-UHFFFAOYSA-N- Molecular formula
- C6H6O4
- Average molar mass
- 142.11 g/mol
- Monoisotopic mass
- 142.02660867
Overview
5-hydroxymethyl-2-furoic acid is a member of the class of furoic acids that is 2-furoic acid substituted at position 5 by a hydroxymethyl group. It has a role as a nematicide, a fungal metabolite, a bacterial xenobiotic metabolite and a human urinary metabolite. It is an aromatic primary alcohol and a furoic acid.
Names & identifiers
- Preferred name
- 5-Hydroxymethyl-2-furoic acid
- IUPAC
- 5-(hydroxymethyl)furan-2-carboxylic acid
- English name
- 5-Hydroxymethyl-furan-2-carboxylic acid
- Molecular formula
- C6H6O4
- Molecular weight
- 142.11
Names & synonyms
6338-41-65-Hydroxymethyl-2-furancarboxylic acid5-(hydroxymethyl)furan-2-carboxylic acidSumiki's acid5-Hydroxymethyl-2-furoic acid5-Hydroxymethyl-furan-2-carboxylic acid5-(Hydroxymethyl)-2-furoic acid5-hydroxymethylfuran-2-carboxylic acid2-Furancarboxylic acid, 5-(hydroxymethyl)-5-hydroxymethylfuroic acidDTXSID50330982-Furoic acid, 5-(hydroxymethyl)-
Show more names
5-Hydroxymethyl-2-furanoic acid65-IRARECHEM AL BD 0265Furathiocarb Impurity 35-(HYDROXYMETHYL)-2-FUROICACID5-hydroxymethyl-2-furanic acid5-(hydroxymethyl)-2-furancarboxylate
5-hydroxymethylfuranoic acidNSC 40739CHEBI:89118JI63TD4992NSC-40739DTXCID3013098HMFA compoundRefChem:536248
Database identifiers
- CAS
6338-41-6
Properties
Computed structural properties
- XLogP
- 0
- Topological polar surface area
- 70.7 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 134
Experimental & physicochemical properties
Physical DescriptionSolid
Physicochemical properties
- Melting point
- 247 °C · 247°C (dec.)
- Boiling point
- 349.4 · 349.4±32.0 °C(Predicted)
- Density
- 1.441 · 1.441±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C · -20°C
- solubility
- DMSO (Slightly), Methanol (Slightly)
- form
- Solid
- pka
- 3.11 · 3.11±0.10(Predicted)
- color
- White to Light Beige
- Stability
- Light Sensitive, Very Hygroscopic
- InChI
- 1S/C6H6O4/c7-3-4-1-2-5(10-4)6(8)9/h1-2,7H,3H2,(H,8,9)
- InChIKey
- PCSKKIUURRTAEM-UHFFFAOYSA-N
- SMILES
- [o]1c(ccc1C(=O)O)CO
- LogP
- -0.55 · -0.550 (est)
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
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 42 reports by companies from 5 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
- wgk
- WGK 3
- hs_code
- 2932190090
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319
- Precautionary statements
- P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Applications
UsesOxidation of 5-Hydroxymethyl-2-furancarboxylic Acid is used for green synthesis of 2,5-Furandicarboxylic Acid (F863750), one of the most important chemical building blocks from biomass.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
成都超九八生物科技有限公司13348960310 13348960310 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
韶远科技（上海）有限公司4000665055 · [email protected]
武汉易泰科技有限公司上海分公司18930552037 · [email protected]
Related reactions
5 records
Compound notes
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