Basic information
- CAS
4695-09-4- Standard SMILES
O=C(O)C(S)c1ccccc1- InChIKey
QYIGFZOHYGYBLX-UHFFFAOYSA-N- Molecular formula
- C8H8O2S
- Average molar mass
- 168.21 g/mol
- Monoisotopic mass
- 168.02450067
Names & identifiers
- Preferred name
- Thiomandelic acid
- IUPAC
- 2-phenyl-2-sulfanylacetic acid
- English name
- 2-Mercapto-2-phenylacetic acid
- Molecular formula
- C8H8O2S
- Molecular weight
- 168.21
Names & synonyms
Thiomandelic acidRefChem:1895542-phenyl-2-sulfanylacetic acid2-Mercapto-2-phenylacetic acid4695-09-4CHEMBL3234727mercaptophenylacetic acidalpha-mercaptophenylacetic acidPhenylthioglykolsaureSCHEMBL743662-phenyl-2-sulfanylaceticacidSCHEMBL968438
Show more names
α-mercaptophenylacetic acidα-Mercaptobenzeneacetic acidBenzeneacetic acid, α-mercapto-
orb1986995QYIGFZOHYGYBLX-UHFFFAOYSA-NBDBM50271834EBC-08132SBB017395alpha-Mercapto-alpha-phenylacetic acidAKOS010616566NCGC00663415-01
Database identifiers
- CAS
4695-09-4- PubChem CID
- 10464709
- ChEMBL
CHEMBL3234727- EC Number
- 969-391-1
- Nikkaji
- J227.759J
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 38.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 141
Physicochemical properties
- Melting point
- 64 · 64-65 °C
- Boiling point
- 145 °C · 145 °C(Press: 4 Torr)
- Density
- 1.277 · 1.277±0.06 g/cm3(Predicted)
- pka
- 3.21 · 3.21±0.10(Predicted)
- form
- Solid
- color
- White to off-white
- InChI
- 1S/C8H8O2S/c9-8(10)7(11)6-4-2-1-3-5-6/h1-5,7,11H,(H,9,10)
- InChIKey
- QYIGFZOHYGYBLX-UHFFFAOYSA-N
- SMILES
- O=C(O)C(S)C1=CC=CC=C1
- UNSPSC Code
- 12352106 · 12352106
- NACRES
- 21 · NA.21
- WGK Germany
- 3 · WGK 3
- Storage Class
- 11 · 11 - Combustible Solids
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
Danger
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Eye Dam. 1 (100%)；STOT SE 3 (100%)
Safety data
- wgk
- WGK 3
- Storage Class
- 11 - Combustible Solids
Chemistry & industry
Pharmacology
MeSH Pharmacological ClassificationEndogenous substances and drugs that inhibit or block the activity of BETA-LACTAMASES.
Applications
DescriptionThiomandelic acid is an Anti-Bacterial Agent.
UsesThiomandelic acid is a broad spectrum inhibitor of Zinc -lactamases[1].
Suppliers5 total
南京芊亿达新材料科技有限公司15384069853
天津泛德科技发展有限公司15620920485; 15620920485 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
常州合晶化工有限公司85528066 13775048983 · [email protected]
TargetMol中国（陶术生物）15002134094 · [email protected]
Related reactions
10 records
Compound notes
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