Basic information
- CAS
4664-45-3- Standard SMILES
Cc1ccc(Cc2ccc(C(=O)O)o2)cc1- InChIKey
ZKUZBZHMUKAZDY-UHFFFAOYSA-N- Molecular formula
- C13H12O3
- Average molar mass
- 216.23 g/mol
- Monoisotopic mass
- 216.07864424
Names & identifiers
- Preferred name
- 5-(4-Methylbenzyl)-2-furoic acid
- IUPAC
- 5-[(4-methylphenyl)methyl]furan-2-carboxylic acid
- English name
- 5-(4-Methylbenzyl)-2-furoic acid
- Molecular formula
- C13H12O3
- Molecular weight
- 216.23
Names & synonyms
5-(4-Methylbenzyl)-2-furoic acid4664-45-35-[(4-methylphenyl)methyl]furan-2-carboxylic acid5-(4-methylbenzyl)furan-2-carboxylic acidMFCD023205812-furancarboxylic acid, 5-[(4-methylphenyl)methyl]-DTXSID50586248ALBB-009413AKOS005172290SB61318NCGC00327264-015-(p-tolylmethyl)furan-2-carboxylic acid
Show more names
5-[(4-methylphenyl)methyl]-2-furancarboxylic acid
LS-03083CS-0323099AB01321892-02
Database identifiers
- CAS
4664-45-3- PubChem CID
- 16637570
- DTXSID
DTXSID50586248
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 50.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 244
Physicochemical properties
- Melting point
- 110 · 110-112 °C(Solv: benzene (71-43-2); ligroine (8032-32-4))
- Boiling point
- 373 · 373.0±30.0 °C(Predicted)
- Density
- 1.198 · 1.198±0.06 g/cm3(Predicted)
- pka
- 3.32 · 3.32±0.10(Predicted)
Chemistry & industry
Suppliers7 total
Exlcusive Chemistry Ltd—
COMBI-BLOCKS[email protected]
常州欣特科化工有限公司-
圣克鲁斯生物技术（上海）有限公司021-60936350 · [email protected]
爱必信（上海）生物科技有限公司021-38015121-8802 · [email protected]
MATRIX[email protected]
3B Scientific Corporation[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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