2-(Methylthio)benzoic acid
Basic information
- CAS
3724-10-5- Standard SMILES
CSc1ccccc1C(=O)O- InChIKey
LWJQGKJCZOGGPJ-UHFFFAOYSA-N- Molecular formula
- C8H8O2S
- Average molar mass
- 168.21 g/mol
- Monoisotopic mass
- 168.02450067
Names & identifiers
- Preferred name
- 2-(Methylthio)benzoic acid
- IUPAC
- 2-methylsulfanylbenzoic acid
- English name
- 2-(Methylthio)benzoic acid
- Molecular formula
- C8H8O2S
- Molecular weight
- 168.21
Names & synonyms
2-(Methylthio)benzoic acidBENZOIC ACID, o-(METHYLTHIO)-NSC 218090NSC 221934NSC 104019NSC 145347NSC 151478BRN 0972385DTXSID701907204-10-00-00273 (Beilstein Handbook Reference)RefChem:84788DTXCID10113211
Show more names
AKOS 93575RARECHEM AL BO 15152-methylbenzothioic2-(METHYLTHIO)BENZOI2-(methylthio)-benzoicaciacidemethyl-s-2-benzoiqueo-(methylthio)-benzoicaci2-methylbenzothioic O-acid
630-003-8InChI=1/C8H8O2S/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3,(H,9,10LWJQGKJCZOGGPJ-UHFFFAOYSA-N3724-10-52-methylsulfanylbenzoic acidBenzoic acid, 2-(methylthio)-o-(Methylthio)benzoic acid2-(Methylsulfanyl)benzoic acid
Database identifiers
- CAS
3724-10-5- PubChem CID
- 19498
- DTXSID
DTXSID70190720- EC Number
- 630-003-8
- Nikkaji
- J87.236I
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 62.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 147
Physicochemical properties
- Melting point
- 169 · 169-173 °C(lit.)
- Boiling point
- 297.4 · 297.4±23.0 °C(Predicted)
- Density
- 1.28 · 1.28±0.1 g/cm3(Predicted)
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- solubility
- Soluble in Methanol.
- form
- powder to crystal
- pka
- 3.67 · 3.67±0.10(Predicted)
- color
- White to Almost white
- InChI
- 1S/C8H8O2S/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3,(H,9,10)
- InChIKey
- LWJQGKJCZOGGPJ-UHFFFAOYSA-N
- SMILES
- CSc1ccccc1C(O)=O
- CAS DataBase Reference
- 3724 · 3724-10-5(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- UNSPSC Code
- 12352100 · 12352100
- Symbol(GHS)
- 7 · GHS07
- Signal word
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
This chemical does not meet GHS hazard criteria for 82.2% (37 of 45) of all reports.
Warning
H315 (17.8%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 45 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (17.8%)
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- rtecs
- DH4390000
- hs_code
- 2930909899
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-37
- Storage Class
- 13 - Non Combustible Solids
- Hazard statements
- H335-H315-H319
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
Chemistry & industry
Applications
Uses2-(Methylthio)benzoic acid is used as an important raw material and intermediate used in Organic Synthesis, Pharmaceuticals, Agrochemicals and Dye stuffs.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
6 records
Compound notes
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