Basic information
- CAS
87-16-1- Standard SMILES
COc1ccccc1OC(=O)c1ccccc1O- InChIKey
APMWEQQELZTXTL-UHFFFAOYSA-N- Molecular formula
- C14H12O4
- Average molar mass
- 244.24 g/mol
- Monoisotopic mass
- 244.07355886
Overview
metabolite of guaiacol acetylsalicylate; structure given in first source
Names & identifiers
- Preferred name
- Benzoic acid, 2-hydroxy-, 2-methoxyphenyl ester
- IUPAC
- (2-methoxyphenyl) 2-hydroxybenzoate
- English name
- 2-methoxyphenyl salicylate
- Molecular formula
- C14H12O4
- Molecular weight
- 244.24
Names & synonyms
Guaiacol salicylate87-16-1NSC-142127E83E4EXQ4CDTXSID10236035Benzoic acid, 2-hydroxy-, 2-methoxyphenyl esterRefChem:916926DTXCID10158526201-726-2(2-methoxyphenyl) 2-hydroxybenzoate2-Methoxyphenyl salicylate2-METHOXYPHENYL 2-HYDROXYBENZOATE
Show more names
guaiacyl salicylateSalicylic acid 2-methoxyphenyl ester
Salicylic acid, o-methoxyphenyl esterGuaiacol salol'Guaiacol salol'EINECS 201-726-2Benzoic acid,2-hydroxy-, 2-methoxyphenyl esterSCHEMBL7039888(2-methoxyphenyl) 2-hydroxybenzoatBenzoic acid, 2-methoxyphenyl ester
Database identifiers
- CAS
87-16-1- PubChem CID
- 66596
- DTXSID
DTXSID10236035- UNII
- E83E4EXQ4C
- EC Number
- 201-726-2
- Nikkaji
- J95.479I
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 55.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 279
Physicochemical properties
- Melting point
- 62 · 62-64 °C(Solv: ethanol (64-17-5))
- Boiling point
- 400.3 · 400.3±25.0 °C(Predicted)
- Density
- 1.25 · 1.250±0.06 g/cm3(Predicted)
- pka
- 7.9 · 7.90±0.30(Predicted)
- LogP
- 3.022 · 3.022 (est)
Chemistry & industry
Suppliers3 total
成都彼样生物科技有限公司18108052721 · [email protected]
天津普西唐生物医药科技有限公司010-60605840 · [email protected]
BOC Sciences[email protected]
Related reactions
1 records
Compound notes
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