Methyl 4-(methylthio)benzoate
Basic information
- CAS
3795-79-7- Standard SMILES
COC(=O)c1ccc(SC)cc1- InChIKey
UQGNSVPCBCFZCE-UHFFFAOYSA-N- Molecular formula
- C9H10O2S
- Average molar mass
- 182.24 g/mol
- Monoisotopic mass
- 182.04015073
Names & identifiers
- Preferred name
- Methyl 4-(methylthio)benzoate
- IUPAC
- methyl 4-methylsulfanylbenzoate
- English name
- methyl 4-methylsulfanylbenzoate
- Molecular formula
- C9H10O2S
- Molecular weight
- 182.24
Names & synonyms
Methyl 4-(methylthio)benzoate3795-79-74-MmtbDTXSID60191387RefChem:157572DTXCID70113878methyl 4-methylsulfanylbenzoatemethyl 4-(methylsulfanyl)benzoateMFCD01313010Benzoic acid, 4-(methylthio)-, methyl esterMethyl4-(methylthio)benzoate3-(2-Chloro-6-fluorophenyl)-5-methyl-4-isoxazolecarboxylic acid ethyl ester
Show more names
JR-13705, Methyl 4-(methylthio)benzoate, 95%
Methyl p-(Methoxycarbonyl)phenyl SulfideSCHEMBL7497764-CH3S-C6H4-COOCH3AKOS016010513AS-92403Methyl 4-(methylthio)benzoate, AldrichCPRE87977EN300-141657
Database identifiers
- CAS
3795-79-7- PubChem CID
- 123201
- DTXSID
DTXSID60191387- EC Number
- 809-107-4
- Nikkaji
- J380.966H
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 51.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 151
Experimental & physicochemical properties
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
Physicochemical properties
- Melting point
- 79 · 79-81°C
- Boiling point
- 279.1 · 279.1±23.0 °C(Predicted)
- Density
- 1.16 · 1.16±0.1 g/cm3(Predicted)
- storage temp.
- -20 °C · -20°C Freezer
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- form
- Solid
- color
- White to Off-White
- Stability
- Store in Freezer, Sensitive to Oxidation
- InChI
- 1S/C9H10O2S/c1-11-9(10)7-3-5-8(12-2)6-4-7/h3-6H,1-2H3
- InChIKey
- UQGNSVPCBCFZCE-UHFFFAOYSA-N
- SMILES
- COC(=O)c1ccc(SC)cc1
- UNSPSC Code
- 12352200 · 12352200
- NACRES
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
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- wgk
- 3
- risk_code
- 22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302
- Hazard Classifications
- Acute Tox. 4 Oral
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Applications
Usesmethyl 4-methylsulfanylbenzoate canbe used as a useful synthetic intermediate.
Upstream & downstream products
Downstream products
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…