Basic information
- CAS
7506-87-8- Standard SMILES
O=C(O)c1ccc(N=C=S)cc1O- InChIKey
LLOJFKCODXBTKS-UHFFFAOYSA-N- Molecular formula
- C8H5NO3S
- Average molar mass
- 195.2 g/mol
- Monoisotopic mass
- 194.9990142
Names & identifiers
- Preferred name
- 2-Hydroxy-4-isothiocyanatobenzoic acid
- IUPAC
- 2-hydroxy-4-isothiocyanatobenzoic acid
- English name
- 2-Hydroxy-4-isothiocyanatobenzoic acid
- Molecular formula
- C8H5NO3S
- Molecular weight
- 195.2
Names & synonyms
7506-87-8Benzoicacid, 2-hydroxy-4-isothiocyanato-2-hydroxy-4-isothiocyanatobenzoic acidNSC407833SCHEMBL3399131DTXSID90324843LLOJFKCODXBTKS-UHFFFAOYSA-N4-isothiocyanato-2-hydroxybenzoic acidAKOS006276899NSC-4078334-isothiocyanatosalicylic acidPHENYL (4-ISOTHIOCYANATO)SALICYLATE
Show more names
4-CARBOXY-3-HYDROXYPHENYLISOTHIOCYANATEBenzoic acid, 2-hydroxy-4-isothiocyanato-
Database identifiers
- CAS
7506-87-8- PubChem CID
- 348492
- DTXSID
DTXSID90324843
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 102 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 250
Physicochemical properties
- Melting point
- 186 · 186-187 °C
- Boiling point
- 414.6 · 414.6±40.0 °C(Predicted)
- Density
- 1.41 · 1.41±0.1 g/cm3(Predicted)
- pka
- 2.58 · 2.58±0.10(Predicted)
Chemistry & industry
Upstream & downstream products
Downstream products
Suppliers2 total
西安莱茵生物科技有限公司86-(0)29-85992781 17792393971 · [email protected]
Novachemistry44-20819178-90 02081917890 · [email protected]
Related reactions
1 records
Compound notes
Loading…