Basic information
- CAS
1074-36-8- Standard SMILES
O=C(O)c1ccc(S)cc1- InChIKey
LMJXSOYPAOSIPZ-UHFFFAOYSA-N- Molecular formula
- C7H6O2S
- Average molar mass
- 154.19 g/mol
- Monoisotopic mass
- 154.0088506
Names & identifiers
- Preferred name
- 4-Mercaptobenzoic acid
- IUPAC
- 4-sulfanylbenzoic acid
- English name
- 4-Mercaptobenzoic acid
- Molecular formula
- C7H6O2S
- Molecular weight
- 154.19
Names & synonyms
4-Mercaptobenzoic acid1074-36-84-Mercaptobenzoatepara-MercaptobenzoateDTXSID40148036RefChem:524400DTXCID5070527600-825-14-Sulfanylbenzoic acidBenzoic acid, 4-mercapto-4-Thiobenzoic acidp-Mercaptobenzoic acid
Show more names
4-Carboxythiophenol2-Amino Thio Anisol4-Mercaptobenzoic ac4-Carboxybenzenethiolp-CarboxybenzenethiolMercaptobenzoicacid,4-4-Mercapto Bezoic acid
4-Mercapto-benzoic acidMFCD000166174-Mercapto benzoic acidBenzoic acid, p-mercapto-4-mercaptobenzoic acid, technical grade4-MercaptobenzoicacidparacarboxythiophenolNSC 32022
Database identifiers
- CAS
1074-36-8- PubChem CID
- 95738
- DTXSID
DTXSID40148036- ChEMBL
CHEMBL98938- EC Number
- 600-825-1
- Nikkaji
- J402.366H
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 38.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 128
Physicochemical properties
- Melting point
- 215 · 215-224 °C (lit.)
- Boiling point
- 314.3 · 314.3±25.0 °C(Predicted)
- Density
- 1.345 · 1.345±0.06 g/cm3(Predicted)
- storage temp.
- Hygroscopic, Refrigerator, Under Inert Atmosphere
- solubility
- soluble in Alcohol,Ether
- form
- powder to crystal
- pka
- 4.05 · 4.05±0.10(Predicted)
- color
- White to Yellow to Green
- Stability
- Store Under Argon; Air and Temperature Sensitive
- InChI
- InChI=1S/C7H6O2S/c8-7(9)5-1-3-6(10)4-2-5/h1-4,10H,(H,8,9)
- InChIKey
- LMJXSOYPAOSIPZ-UHFFFAOYSA-N
- SMILES
- C(O)(=O)C1=CC=C(S)C=C1
- CAS DataBase Reference
- 1074 · 1074-36-8(CAS DataBase Reference)
- NIST Chemistry Reference
- 4 · Benzoic acid, 4-mercapto-(1074-36-8)
- UNSPSC Code
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- 3
- ridadr
- UN 3335
- hs_code
- 29309099
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 26-36
- 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
- P302+P352-P305+P351+P338
Chemistry & industry
Applications
UsesGold nanostructures functionalized with 4-Mercaptobenzoic acid (4-MBA) may exhibit improve catalytic activity. Several studies report 4-MBA as a model analyte for surface enhancement Raman scattering (SERS) substrates.
General Description4-mercaptobenzoic acid (4-MBA) is a probe molecule with thiol and carboxylic groups that form a self-assembled monolayers (SAMs) which can be used for the development of surface enhanced raman spectroscopy (SERS) sensors.
Upstream & downstream products
Downstream products
Suppliers100 total
国药集团化学试剂有限公司
Related reactions
67 records
Compound notes
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